The Department of Chemistry

Faculty

Philip Coppens

Philip Coppens Distinguished Research Professor of Chemistry
Office: 732 Natural Sciences Complex
Phone: (716) 645-4273
Fax: (716) 645-6948
E-mail: coppens@buffalo.edu

 

 

Education:

  • B. S., University of Amsterdam, The Netherlands (1954)
  • Ph.D., University of Amsterdam (1960)
  • Doctor Honoris Causa, University of Nancy, France (1989)
  • Corresponding Member, Royal Dutch Academy of Sciences

Awards and Honors:

  • Kolos Award of the Polish Chemical Society, September 2013
  • American Crystallographic Association Fellow (2011) (first selection of ACA fellows)
  • Honored by Special Symposium, American Crystallographic Association meeting, New Orleans, May 2011
  • Western New York Pioneer of Science Award of the Hauptman-Woodward Medical Research Institute (2008)
  • Ewald Prize of the International Union of Crystallography (2005)
  • National Science Foundation, Creativity Award (2005-2007)
  • Nishikawa Prize of the Crystallography Society of Japan (2005)
  • Henry M. Woodburn Chair of Chemistry (1999-2012)
  • Gregori Aminoff Prize of the Royal Swedish Academy of Sciences (1996)
  • Schoellkopf Award of the Western New York Section of the American Chemical Society (1996)
  • Harker Award of The Hauptman-Woodward Medical Research Institute (1995)
  • Honorable Visitor of the National Science Council of the Republic of China (1995)
  • Martin Buerger Award of the American Crystallographic Association (1994)
  • AAAS Fellow (1993)
  • Doctor Honoris Causa, University of Nancy (1989)
  • Corresponding Member, Royal Dutch Academy of Sciences

Specializations:

  1. Chemical Crystallography
  2. Physical Chemistry
  3. X-ray Charge Density Analysis
  4. Time-Resolved Diffraction Studies

Research Interests:

  1. Structure and Physical Properties of Functionalized Polyoxotitanate Nanoparticles
  2. Time-resolved Studies of Light-induced Excited States in Molecular Crystals
  3. Light-induced Chemical Reactions in Crystals
  4. Method Development for Time-Resolved Diffraction Studies
  5. Measurement of Charge Densities by Accurate X-ray Diffraction Methods and their Analysis
  6. Synchrotron Crystallography, Including Resonance Scattering as Applied to Solid State Chemistry
  7. Photochemistry of Molecules embedded in Supramolecular Solids

Research Summary:

Our work combines crystallography, chemical synthesis, theoretical chemistry and spectroscopy in a comprehensive approach to chemical research. It includes the development of new methods for the study of solids by X-ray diffraction and spectroscopy. Using synchrotron radiation and excitation by laser-light at low temperature we determine the geometry of molecular species that exist for only microseconds or less. We also study chemical reactions in complex solids and examine how the molecule changes and the kinetics of change as the reaction proceeds.

We use the methods of crystal engineering to synthesize new supramolecular solids. They are used to study the properties of molecules embedded as guest in the cavities of molecular frameworks. As in solutions this allows molecular dilution, but with the distinction that a periodic array is maintained.

As X-rays are scattered by the electrons, X-ray diffraction can be used to map the electron distribution in solids, thus shedding light on the chemical bonding in molecules. Recently, we have focused attention on the derivation of the electrostatic potential and other electrostatic properties, such as dipole and quadrupole moments. The electrostatic properties are of importance for the understanding of chemical reactivity, the lattice energy of crystals, the folding of biological macromolecules, and the interactions between enzymes and substrates.

Selected Recent Publications:

427. A novel manganese-doped large polyoxotitanate nanocluster, Y. Chen, E. Trzop, A. M. Makal, Y.S. Chen, P. Coppens, Dalton Trans. 2014, 3839-3841, doi:10.1039/C3DT53416B.

426. Direct Observation of the Binding Mode of the Phosphonate Anchor to Nanosized Polyoxotitanate Clusters, Y. Chen, E. Trzop, J. D. Sokolow, P. Coppens, Chem. Eur. J. 2013, 16651-16655, doi:10.1002/chem.201302012.

425.    A large manganese-doped polyoxotitanate nanocluster: Ti13MnO14(OH)2(OEt)28, Y. Chen, J. Sokolow, E. Trzop, Y.-S. Chen, P. Coppens, J. Chin. Chem. Soc., 60 (7), 887-890, doi:10.1002/jccs.201300163.

424.    Nanosized Alkali-Metal-Doped Ethoxotitanate Clusters, Y. Chen, E. Trzop, A. Makal, J. D. Sokolow, P. Coppens, Inorg. Chem. 2013, 52 (9), 4750-4752, doi:10.1021/ic302692d.

423.    On the Biexponential Decay of the Photoluminescence of the Two Crystallographically-Independent Molecules in Crystals of [Cu(I)(phen)(PPh3)2][BF4], P. Coppens, J. Sokolow, E. Trzop, A. Makal, Y. Chen, J. Phys. Chem. Lett. 2013, 579-582, doi:10.1021/jz400013b.

422.     The interaction between theory and experiment in charge density analysis, P. Coppens, Phys. Scr. 2013, 87 (4), 048104, doi:10.1088/0031-8949/87/04/048104.

421.    Excitons and Excess Electrons in Nanometer Size Molecular Polyoxotitanate Clusters: Electronic Spectra, Exciton Dynamics, and Surface States, J. Bao, Z. Yu, L. Gundlach, J. B. Benedict, P. Coppens, H. C. Chen, J. R. Miller, P. Piotrowiak, J. Phys. Chem. B 2013, 117 (16), 4422-4430, doi:10.1021/jp307724v.

420.    Binding modes of carboxylate- and acetylacetonate-linked chromophores to homodisperse polyoxotitanate nanoclusters, J. D. Sokolow, E. Trzop, Y. Chen, J. Tang, J. B. Benedict, P. Coppens, L. J. Allen and R. H. Crabtree, J. Am. Chem. Soc.  134 (28), 11695-11700 (2012), 10.1021/ja303692r.

419.     The LaueUtil toolkit for Laue Photocrystallography.  II. Spot finding and integration Jarosław A. Kalinowski, Bertrand Fournier, A. Makal and P. Coppens, J. Synchrot. Radiat.  19, 637-646 (2012).

418.      Interfacial Electron Transfer in Functionalized Polyoxotitanate Nanocrystals, R. C. Snoeberger III, K. J. Young, J. Tang, L. J. Allen, R. H. Crabtree, G. W. Brudvig, P. Coppens, V. S. Batista and J. B. Benedict, J. Am. Chem. Soc. 134, 8911-8917 (2012).

417.    Measuring picosecond excited state lifetimes at synchrotron sources, B. Fournier and P. Coppens, J. Synch. Rad., 19, 497-502 (2012).

416.    Restricted Photochemistry in the Molecular Solid State: Structural changes on Photoexcitation of Cu(I) Phenanthroline metal-to-ligand-charge-transfer (MLCT) complexes by Time-Resolved Diffraction, A. Makal, J. Benedict, E. Trzop, J. Sokolow, B. Fournier, Y. Chen, J. Kalinowski, R. Graber, R. Henning and P. Coppens, J. Phys. Chem A116, 3359-3365 (2012).

415.    Ultrafast spin-state photoswitching in a crystal and slower consecutive processes investigated by femtosecond optical spectroscopy and picosecond X-ray diffraction, E. Collet, N. Moisan, C. Baldé, R. Bertoni, E. Trzop, C. Laulhé, M. Lorenc, M. Servol, H. Cailleau, A. Tissot, M.–L. Boillot, T. Graber, R. Henning, P. Coppens and M. B.-L. Cointe, Phys. Chem. Chem. Phys. 14, 6185-6192 (2012).

414.    The LaueUtil toolkit for Laue Photocrystallography: I. Rapid orientation matrix determination for intermediate size unit-cell Laue data, J. Kalinowski, A. Makal and P. Coppens, J. Appl. Cryst. 44, 1182-1189 (2011).

413.   The development of Laue techniques for single pulse diffraction of chemical complexes: time-resolved Laue diffraction on a binuclear-rhodium organometallic complex, A. Makal, E. Trzop, J. Sokolow, J. Kalinowski, J. Benedict and P. Coppens, Acta Cryst. A67, 319-326 (2011).

412.    Real-time Crystallography of Photoinduced Processes in Supramolecular Framework Solids, P. Coppens and S.-L. Zheng, Supramolecular Photochemistry: Controlling Photochemical Processes, V. Ramamurthy and Y. Inoue Eds., John Wiley & Sons, Hoboken, NJ, USA, p. 155-175 (2011).

411.    Molecular excited state structure by time-resolved pump-probe X-ray diffraction. What is new and what are the prospects for further progress? P. Coppens, J. Phys. Chem. Lett. 2, 616-621 (2011).

410.    Time-resolved Laue diffraction of excited species at atomic resolution: 100 ps single-pulse diffraction of the excited state of the organometalic complex Rh2(µ-PNP)2(PNP)2BPh4, J. B. Benedict, A. Makal, J. D. Sokolow, E. Trzop, S. Scheins, R. Henning, T. Graber and P. Coppens, Chem. Commun. 47, 1704-1706 (2011).

409.    Large polyoxotitanate clusters: well-defined models for pure-phase TiO2 structures and surfaces, J. Benedict, R. Freindorf, E. Trzop, J. Cogswell and P. Coppens, J. Am. Chem. Soc. 132, 13669-13671 (2010).

408.    Vacuum compatible, high speed air bearing chopper, B. Knapp, D. Oss, T. Sheridan, M. Gembicky and P. Coppens, Proceedings of the Euspen International Conference (2010).

407.    LASER – a program for response-ratio refinement of time-resolved diffraction data, I. Vorontsov, S. Pillet, R. Kaminski, M. Schmøkel and P. Coppens, J. Appl. Cryst. 43, 1129-1130 (2010).

406.   Data scaling and temperature calibration in time-resolved photocrystallographic experiments, M. Schmøkel, R. Kaminski, J. B. Benedict and P. Coppens, Acta Cryst. A66, 632-636 (2010).

405.    Constrained excited state structure in molecular crystals by means of the QM/MM approach - towards the prediction of photocrystallographic results, R. Kaminski, M. Schmøkel and P. Coppens, J. Phys. Chem. Lett. 2349-2353 (2010).

404.    On R-factors for dynamic-structure crystallography, P. Coppens, R. Kaminski and M. Schmøkel, Acta Cryst. 66, 626-628 (2010).

403.    Optimizing the accuracy and precision of the single-pulse Laue technique for synchrotron photo-crystallography, R. Kaminski, T. Graber, J. B. Benedict, R. Henning, Y.-S. Chen, S. Scheins, M. Messerschmidt and P. Coppens, J. Synchrotron. Rad. 17, 479-485 (2010).

402.    Charge density analysis of the ground state of the photochromic 1,10 phenanthroline zinc (II) bis(thiolate) complex, S. Scheins, S.-L. Zheng, J. B. Benedict and P. Coppens, Acta Cryst. B66, 366-372 (2010).

401.    The crystalline nanocluster phase as a medium for structural and spectroscopic studies of light absorption of photosensitizer dyes on semiconductor surfaces, J. B. Benedict and P. Coppens, J. Am. Chem. Soc. 132, 2938-2944 (2010).

400.    Time-resolved synchrotron diffraction and theoretical studies of very short-lived photo-induced molecular species, P. Coppens, J. B. Benedict, M. Messerschmidt, I. Novozhilova, T. Graber, Y.-S. Chen, I. Vorontsov, S. Scheins and S.-L. Zheng, Acta Cryst. A 66, 179-188 (2010).

399.    Direct observation of a photo-induced non-stabilized nitrile imine structure in the solid state, S.-L. Zheng, Y. Wang, Z. Yu, Q. Lin and P. Coppens, J. Am. Chem. Soc. 131, 18037-18037 (2009).

398.    Capturing and analyzing the excited state structure of a Cu(I)phenanthroline complex by time-resolved diffraction and theoretical calculations, I. Vorontsov, T. Graber, A. Kovalevsky, I. Novozhilova, M. Gembicky, Y.-S. Chen and P. Coppens, J. Am. Chem. Soc. 131, 6566-6573 (2009).

397.    Charge density analysis of the (C-C)→Ti agostic interactions in a titanacyclobutano complex, S. Scheins, M. Messerschmidt, M. Gembicky, M. Pitak, P. Coppens, B. Harvey, G. Turpin, A. Arif, R. Ernst and A. Volkov, J. Am. Chem. Soc. 131, 6154-6160 (2009).

396.    Combining crystallographic information and an aspherical-atom databank in the evaluation of the electrostatic interaction-energy in an enzyme-substrate complex: Influenza Neuraminidase inhibition, P. M. Dominiak, A. Volkov, A. Dominiak, K. Jarzembska and P. Coppens, Acta Cryst. D 65, 485-499 (2009).

395.    The new photocrystallography, P. Coppens, Angew. Chem. 48, 4280-4281 (2009).

394.    Kinetics of the single-crystal to single-crystal two-photon photo-dimerization of α-trans cinnamic acid to α-truxillic acid, J. B. Benedict and P. Coppens, J. Phys. Chem. 113, 3116-3120 (2009).

393. The RATIO method for time-resolved Laue crystallography, P. Coppens*, M. Pitak, M. Gembicky, M. Messerschmidt, S. Scheins, J. Benedict, S.-I. Adachi, T. Sato, S. Nozawa, K. Ichiyanagi, M. Chollet and S.-Y. Koshihara, J. Synchrotron Rad. 16, 226-230 (2009).

392. Ligand-tuning of the excitation wavelength of a solid state E/Z isomerization: [Zn(TA)2(2,2’-bipyridyl)] in a supramolecular framework, S.-L. Zheng, M. Gembicky, M. Messerschmidt and P. Coppens, J. Chin. Chem. Soc. 56, 16-21 (2009).

391. Competitive isomerization and dimerization in co-crystals of 1,1,6,6-tetrahexaphenyl-2,4-diyne-1,6-diol and sorbic acid: a new look at stereochemical requirements for [2+2] dimerization, S.-L. Zheng, O. Pham, C.M.L. Vande Velde, M. Gembicky and P. Coppens, Chem. Commun. 2538-2540 (2008).

390. A phase transition hidden in higher dimensions, P. Coppens, Perspective Commentary, Science 319, 41-42 (2008).

389.    Static and time-resolved photocrystallographic studies in supramolecular solids, P. Coppens, S.-L. Zheng and M. Gembicky, Zeitschr. für Kristallogr. 223, 265-271 (2008).

388. Di-µ-nitrosyl-bis[(n5-pentamethylcyclopentadienyl)ruthenium(0)](Ru-Ru), M. Pearsal, M. Gembicky, P. Dominiak, A. Larsen and P. Coppens, Acta Crystallogr. E 63, m2596 (2007).

387.    Supramolecular solids as a medium for single-crystal-to-single-crystal E/Z-photoisomerization: Kinetic study of the photoreactions of two Zn coordinated tiglic acid molecules, S.-L. Zheng, C. M. L. Vande Velde, M. Messerschmidt, A. Volkov, M. Gembicky and P. Coppens, Chem. Eur. J. 14, 706-713 (2008).

386.    The nature of the Ag(I)…Ag(I) interaction in different Ag(NH3)2 dimers embedded in supramolecular solids, S.-L. Zheng, A. Volkov, C. L. Nygren and P. Coppens, Chem. Eur. J. 13, 8583-8590 (2007).

385.    Single-crystal-to-single-crystal E->Z and Z->E isomerizations of 3-chloro-acrylic acid within the nanocavities of a supramolecular framework, S.-L. Zheng, M. Messerschmidt and P. Coppens, Chem. Commun. 2735-2737 (2007).

384.    Single-crystal-to-single-crystal E to Z isomerization of Tiglic acid in a supramolecular framework, S.-L. Zheng, M. Messerschmidt and P. Coppens, Acta Crystallogr. B 63, 644-649 (2007).

383.    A kHz heat load shutter for white-beam experiments at synchrotron sources, M. Gembicky, S.-I. Adachi and P. Coppens, J. Synch. Rad. 14, 295-296 (2007).

382.    Hydrogen-bond quenching of photodecarbonylation in the solid state and recovery of reactivity by crystal engineering, J. Zhang, M. Gembicky, M. Messerschmidt and P. Coppens, Chem. Commun., 2399-2401 (2007).

381.    Response to Spackman’s “Comment on the paper ‘On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model’, by Volkov, King, Coppens & Farrugia (2006)”, A. Volkov and P. Coppens, Acta Crystallogr. A 63, 201-203 (2007).

380.    Improving the scattering factor formalism in protein refinement. Application of the University at Buffalo Aspherical-Atom Databank to polypeptide structures, A. Volkov, M. Messerschmidt and P. Coppens, Acta Crystallogr. D 63, 160-170 (2007).

379.    On the design of ultrafast shutters for time-resolved synchrotron experiments, M. Gembicky and P. Coppens, J. Synch. Rad. 14, 133-137 (2006).

378.    A theoretical databank of transferable aspherical atoms and its application to electrostatic interaction energy calculations of macromolecules, P. M. Dominiak, A. Volkov, X. Li, M. Messerschmidt and P. Coppens, J. Chem. Theory Comput. 3, 232-247 (2007).

377.    The effect of the environment on molecular properties: synthesis, structure, and photoluminescence of Cu(I) Bis(2,9-dimethyl-1,10-phenanthroline) nano-clusters in eight different supramolecular frameworks, S.-L. Zheng, M. Gembicky, M. Messerschmidt, P. M. Dominiak and P. Coppens, Inorg. Chem. 45, 9281-9289 (2006).

376.    Supramolecular solids and time-resolved diffraction, P. Coppens, S.-L. Zheng, M. Gembicky, M. Messerschmidt and P. M. Dominiak, CrystEngComm. 8, 735-741 (2006).

375.    On the calculation of the electrostatic potential, electric  field and electric field gradient from the aspherical pseudoatom model, A. Volkov, H. King, P. Coppens and L. Farrugia, Acta Crystallogr. A 62, 400-408 (2006).

374.    Trinuclear Gold(I) Triazolates: A new class of wide-band phosphors and sensors, C. Yang, M. Messerschmidt,  P. Coppens and M. A. Omary, Inorg. Chem. 45 (17), 6592-6594 (2006).

373.    Ligand-unsupported Au(I) chains with short Au(I)...Au(I) contacts, S.-L. Zheng, C. L. Nygren, M. Messerschmidt and P. Coppens, Chem. Commun. 3711-3713 (2006).

372.    Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: Application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory based set of interatomic potentials, X. Li, A. V. Volkov, K. Szalewicz and P. Coppens, Acta Crystallogr. D 62, 639-647 (2006).

371.    Finding optimal radial-function parameters for sulfur atoms in the Hansen-Coppens multipole model through refinement of theoretical densities, P. M. Dominiak and P. Coppens, Acta Crystallogr. A 62, 224-227 (2006).

370.    Experimental and density functional theoretical investigations of linkage isomerism in six-coordinate {FeNO}6 iron porphyrins with axial nitrosyl and nitro ligands, I. V. Novozhilova, P. Coppens, J. Lee, G. B. Richter-Addo and K. A. Bagley, J. Am. Chem. Soc. 128, 2093-2104 (2006).

369.    Dependence of the intermolecular electrostatic interaction energy on the level of theory and the basis set, A. V. Volkov, H. F. King and P. Coppens, J. Chem. Theory Comput. 2, 81-89 (2006).

368.    [60]Fullerene complexes with supramolecular zinc tetraphenylporphyrin assemblies: Synthesis, crystal structures, and optical properties, A. L. Litvinov, D. V. Konarev, A. Y. Kovalevsky, I. S. Neretin, P. Coppens and R. N. Lyubovskaya, Crystal Growth & Design 5, 1807-1819 (2005).

367.    Luminescence quenching and energy transfer in supramolecular solids, S.-L. Zheng and P. Coppens, Crystal Growth & Design 5, 2050-2059 (2005).

366.    Photo-induced oxygen transfer and double-linkage isomerism in a cis (NO)(NO2) transition metal complex by photocrystallography, FT-IR spectroscopy and DFT calculations, A. Y. Kovalevsky, G. King, K. A. Bagley and P. Coppens, Chem. Eur. J. 11, 1-12 (2005).

365.    Charge densities come of age, P. Coppens, Angew. Chemie Int. Ed. 44, 6810-6811 (2005).

364.    A fast mechanical shutter for submicrosecond time-resolved synchrotron experiments, M. Gembicky, D. Oss, R. Fuchs and P. Coppens, J. Synch. Rad. 12, 665-669 (2005).

363.    An unstable ligand-unsupported copper(i) dimer stabilized in a supramolecular framework, S.-L. Zheng, M. Messerschmidt and P. Coppens, Angewandte Chemie, Int. Ed. 44, 4614-4617 (2005).

362.    Emission quenching of photoactive molecules embedded in supramolecular solids: Synthesis, structure and photoluminescence studies of benzil in a CMCR-based inclusion complex with a saturated linker molecule, S.-L. Zheng and P. Coppens, CrystEngComm 7, 289-293 (2005).

361.    (Tetrahydroborato)bis(triphenylphosphine)copper(I): a redetermination at 90 K, J. Moncol, M. Gembicky and P. Coppens, Acta Crystallogr. E 61, m242-m243 (2005).

360.    Two novel bis(2,9-dimethyl-1,10-phenanthroline)copper(I) complexes: [Cu(dmp)2]2[PF6]2·0.5bpmh·CH3CN and [Cu(dmp)2][N(CN)2], G. King, M. Gembicky and P. Coppens, Acta Crystallogr. C 61, m329-m332 (2005).

359.    Shedding light on the structure of a photo-induced transient excimer by time-resolved diffraction, I. I. Vorontsov, A. Y. Kovalevsky, Y.-S. Chen, T. Graber, M. Gembicky, I. V. Novozhilova, M. A. Omary and P. Coppens, Phys. Rev. Lett. 94, 193003/1-193003/4 (2005).

358.    Dicarbonylbis(triphenylphosphine)nickel(0): A redetermination at 90 K, J. Moncol, M. Gembicky and P. Coppens, Acta Crystallogr. E 60, m1582-m1583 (2004).

357.    On the refinement of time-resolved diffraction data: comparison of the random distribution and multiple phase models and analysis of the light-induced increase in the atomic displacement parameters, I. I. Vorontsov and P. Coppens, J. Synchr. Rad. 12, 488-493 (2005).

356.    Syntheses, structures, photoluminescence and theoretical studies of xanthone in crystalline resorcinarene-based inclusion complexes, S.-L. Zheng and P. Coppens, Chem. - Eur. J. 11, 3583-3590 (2005).

355.    The structure of short-lived excited states of molecular complexes by time-resolved X-ray diffraction, P. Coppens, I. I. Vorontsov, T. Graber, M. Gembicky and A. Y. Kovalevsky, Acta Crystallogr. A 61, 162-172 (2005).

354.    Response to the paper “A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules”, by Pichon-Pesme, Jelsch, Guillot & Lecomte (2004), A. Volkov, T. Koritsanszky, X. Li and P. Coppens, Acta Crystallogr. A 60, 638-639 (2004).

353.    Solid-state spectroscopic properties and the geometry of binuclear rhodium(I) diisocyanoalkane complexes, O. Gerlits, A. Y. Kovalevsky and P. Coppens, Dalton Trans. 3955-3962 (2004).

352.    Cu(I)(2,9-bis(trifluoromethyl)-1,10-phenanthroline)2+ complexes: correlation between solid-state structure and photoluminescent properties, A. Y. Kovalevsky, M. Gembicky and P. Coppens, Inorg. Chem. 43, 8282-8289 (2004).

351.    A very large Rh-Rh bond shortening on excitation of the [Rh2(1,8-diisocyano-p-menthane)4]2+ ion by time-resolved synchrotron X-ray diffraction, P. Coppens, O. Gerlits, I. I. Vorontsov, A. Y. Kovalevsky, Y.-S. Chen, T. Graber and I. V. Novozhilova, Chem. Commun. 2144-2145 (2004) (hot article).

350.    The interplay between experiment and theory in charge density analysis, P. Coppens and A. V. Volkov, Acta Crystallogr. A 60, 357-364 (2004).

349.    Variable conformation of benzophenone in a series of resorcinarene-based supramolecular frameworks, B. Ma and P. Coppens, Crystal Growth & Design 4, 1377-1385 (2004).

348.    Combination of the Exact Potential and Multipole Methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representations of molecular electron densities, A. V. Volkov, T. S. Koritsanszky and P. Coppens, Chem. Phys. Lett. 391, 170-175 (2004).

347.    Single and double linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands, J. Lee, A. Y. Kovalevsky, I. V. Novozhilova, K. A. Bagley, P. Coppens and G. B. Richter-Addo, J. Am. Chem. Soc. 126, 7180-7181 (2004).

346.    Geometry changes of a Cu(I) phenanthroline complex on photoexcitation in a confining medium by time-resolved X-ray diffraction, P. Coppens, I. I. Vorontsov, T. Graber, A. Y. Kovalevsky, Y.-S. Chen, G. Wu, M. Gembicky and I. V. Novozhilova, J. Am. Chem. Soc. 126, 5980-5981 (2004).

345.    DFT calculations of light-induced excited states and comparison with time-resolved crystallographic results, P. Coppens and I. V. Novozhilova, Int. J. Quantum Chem. 101, 611-623 (2004).

344.    New molecular complex of fullerene C60 with porphyrin dimer [FeTPP]2O: synthesis and crystal structure, A. L. Litvinov, D. V. Konarev, A. Y. Kovalevsky, A. N. Lapshin, E. I. Yudanova, P. Coppens and R. N. Lyubovskaya, Fullerenes, Nanotubes, and Carbon Nanostructures 12, 215-219 (2004).

343.    Synthesis, crystal structure, and optical properties of a new molecular complex of C60 with a covalently linked (FeIIITPP)2O dimer, A. L. Litvinov, D. V. Konarev, A. Y. Kovalevsky, A. N. Lapshin, E. I. Yudanova, N. V. Drichko, P. Coppens and R. N. Lyubovskaya, Eur. J. Inorg. Chem. 21, 3914-3917 (2003).

342.    Synthesis and crystal structure of a new supramolecular complex: [(ZnTPP)2Prz]·C60·5.34C7H8·0.66C6H5CN, A. L. Litvinov, D. V. Konarev, A. Y. Kovalevsky, P. Coppens and R. N. Lyubovskaya, CrystEngComm. 5, 137-139 (2003).

341.    Symmetry induced supramolecular assembly of a resorcinarene trimeric molecular box, B.–Q. Ma and P. Coppens, Chem. Commun. 932-933 (2004).

340.    Ab initio quality electrostatic atomic and molecular properties from a transferable theoretical pseudoatom databank: comparison of electrostatic moments, topological properties, and interaction energies with theoretical and force-field results, A. V. Volkov, X. Li, T. Koritsanszky and P. Coppens, J. Phys. Chem. 108, 4283-4300 (2004).

339.    Structure and photoluminescence of a benzil nanocolumn in a c-methylcalix[4]resorcinarene-based framework, B.–Q. Ma, L. F. Vieira Ferreira and P. Coppens, Org. Lett. 6, 1087-1090 (2004).

338.    On the nature of the lowest triplet excited state of the [Rh2(1,3-diisocyanopropane)4]2+ ion, I. V. Novozhilova, A. V. Volkov and P. Coppens, Inorg. Chem. 43, 2299-2307 (2004).

337.    The use of synchrotron radiation in X-ray charge density analysis of coordination complexes, P. Coppens, B. Iversen and F. K. Larsen, Coord. Chem. Rev. 249, 179-195 (2005).

336.    Symmetry mismatching as a tool in the synthesis of complex supramolecular solids with multiple cavities, B.-Q. Ma and P. Coppens, Crystal Growth & Design 4, 211-213 (2004).

335.    Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning, A. Volkov and P. Coppens, J. Comput. Chem. 25, 921-934 (2004).

334.    Solid-state structure dependence of the molecular distortion and spectroscopic properties of the Cu(I) bis(2,9-dimethyl-1,10 phenanthroline) ion, A.Yu. Kovalevsky, M. Gembicky, I. V. Novozhilova and P. Coppens, Inorg. Chem. 42, 8794-8802 (2003).

333.    Multiple conformation of benzil in resorcinarene-based supramolecular host matrices, B.-Q. Ma and P. Coppens, J. Org. Chem. 68, 9467-9472 (2003).

332.    Formation of pyrene nano-rods within a supramolecular framework, B.-Q. Ma and P. Coppens, Chem. Commun., 2290-2291 (2003).

331.    Molecular complexes of fullerene C60 with aromatic hydrocarbons: crystal structures of (TPE)2C60 and DPA×C60, D. V. Konarev, A. L. Litvinov, A. Yu. Kovalevsky, N. V. Drichko, P. Coppens and R. N. Lyubovskaya, Synthetic Metals 133-134, 675-677 (2003).

330.    What can time-resolved diffraction tell us about transient species?: towards excited-state structure determination, P. Coppens, Chem. Commun., Focus article, 1317-1320 (2003).

329.    The MLCT state structure and dynamics of a copper(I) diimine complex characterized by pump-probe X-ray and laser spectroscopies and DFT calculations, L. X. Chen, G. B. Shaw, I. Novozhilova, T. Liu, G. Jennings, K. Attenkofer, G. J. Meyer and P. Coppens, J. Am. Chem. Soc. 125, 7022-7034 (2003).

328.    Transformation of a C-methylcalix[4]resorcinarene based host-guest complex from a wave-like to a novel triangular brick-wall architecture, B.-Q. Ma and P. Coppens, Chem. Commun., 504-505 (2003).

327.    Investigation of Zr-C, Zr-N and potential agostic interactions in an organozirconium complex by experimental electron density analysis, S. Pillet, G. Wu, V. Kulsomphob, B. G. Harvey, R. D. Ernst and P. Coppens, J. Am. Chem. Soc. 125, 1937-1949 (2003).

326.    On the choice of d-orbital coordinate system in charge density studies of low-symmetry transition metal complexes, J. R. Sabino and P. Coppens, Acta Crystallogr. A 59, 127-131 (2003).

325.    Three-fold interpenetrating three-dimensional networks based on C-methylcalix[4]resorcinarene incorporating benzophenone guest molecules, B.-Q. Ma and P. Coppens, Chem. Commun., 412-413 (2003).

324.    Molecular complexes of fullerene C60 with aromatic hydrocarbons containing flexible phenyl substituents, A. L. Litvinov, D. V. Konarev, A. Yu. Kovalevsky, I. S. Nerertin, Yu. L. Slovokhotov, P. Coppens and R. N. Lyubovskaya, CrystEngComm. 4, 618-622 (2002).

323.    Theoretical analysis of the triplet excited state of the [Pt2(H2P2O5)4]4- ion and comparison with time-resolved X-ray and spectroscopic results, I. Novozhilova, A. V. Volkov and P. Coppens, J. Am. Chem. Soc. 125, 1079-1087 (2003).

322.    Light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes, A. Yu. Kovalevsky, K. A. Bagley, J. M. Cole and P. Coppens, Inorg. Chem. 42, 140-147 (2003).

321.    Application of charge density methods to a protein model compound: calculation of coulombic intermolecular interaction energies from the experimental charge density, X. Li, G. Wu, Y. A. Abramov, A. V. Volkov and P. Coppens, Proc. Nat. Acad. Sci. 99, 12132-12137 (2002).

320.    Time-resolved chemistry at atomic resolution, P. Coppens and I. V. Novozhilova, Faraday Discuss. 122, 1-11 (2002).

319.      Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism, T. S. Koritsanszky, A. V. Volkov and P. Coppens, Acta Crystallogr. A 58, 464-472 (2002).

318.      The first photocrystallographic evidence for light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes, A. Yu. Kovalevsky, K. A. Bagley and P. Coppens, J. Am. Chem. Soc. 124, 9241-9248 (2002).

317.      Crystal engineering, solid-state spectroscopy and time-resolved diffraction, P. Coppens, B. Ma, O. Gerlits, Y. Zhang and P. Kulshrestha, CrystEngComm 4, 302-309 (2002).

316.      The correction of reflection intensities for incomplete absorption of high energy X-rays in the CCD phosphor, G. Wu, B. L. Rodrigues and P. Coppens, J. Appl. Crystallogr. 35, 356-359 (2002).

315.      Synthesis and structure of multi-component crystals of fullerenes and metal tetraarylporphyrins, D. V. Konarev, A. Yu. Kovalevsky, X. Li, I. S. Neretin, A. L. Litvinov, N. V. Drichko, Yu. L. Slovokhotov, P. Coppens and R. N. Lyubovskaya, Inorg. Chem. 41, 3638-3646 (2002).

314.      A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene, B. Ma and P. Coppens, Chem. Commun. 424-425 (2002).

313.    {4,4’-bis[p-(diethylamino)-a-styryl]-2,2’-bipyridine}-tricarbonylchlororhenium(I), O. O. Gerlits and P. Coppens, Acta Crystallogr. E 57, m164-m166 (2001).

312a.   Errata Photoinduced Linkage Isomers of Transition-Metal Nitrosyl Compounds and Related Complexes, P. Coppens, I. Novozhilova, and A. Kovalevsky, Chem. Rev. 102, 1803-1803 (2002).

312.    Photoinduced linkage isomers of transition metal nitrosyl compounds and related complexes, P. Coppens, I. Novozhilova and A. Kovalevsky, Chem. Rev. 102, 861-884 (2002).

311.    Structural variation and supramolecular isomerism in the C-methylcalix[4]resorcinarene/bipyridine system, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Growth & Design 2, 7-13 (2002).

310.    Excited state structure by time-resolved X-ray diffraction, C. D. Kim, S. Pillet, G. Wu, W. K. Fullagar and P. Coppens, Acta Crystallogr. A 58, 133-137 (2002).

309.    DFT studies of blue protein model compounds, M. Breza, J. Kožišek and P. Coppens, In Challenges for Coordination Chemistry in the New Century, M. Melnik, and A. Sirota (eds.), Vol. 5, Slovak Technical University Press: Bratislava, 2001.

308.    Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I¯, P. Macchi and P. Coppens, Acta Crystallogr. A 57, 656-662 (2001).

307.    Multiple structures in supramolecular solids: benzophenone embedded in three different C-methylcalix[4]resorcinarene/bipyridine frameworks, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Growth and Design 1, 271-275 (2001).

306.    The chair conformation of C-methylcalix[4]resorcinarene in a novel stepped supramolecular framework, B.-Q. Ma, Y. Zhang and P. Coppens, Crystal Eng. Commun. 20, 1-3 (2001).

305.    Chemical applications of X-ray charge density analysis, T. S. Koritsanszky and P. Coppens, Chem. Rev. 101, 1583-1628 (2001).

304.    Critical examination of the radial functions in the Hansen-Coppens multipole model through topological analysis of primary- and refined-theoretical densities, A. Volkov and P. Coppens, Acta Crystallogr. A 57, 395-405(2001).

303.    Density optimized radial exponents for X-ray charge density refinement from ab initio crystal calculations, A. Volkov, Yu. A. Abramov and P. Coppens, Acta Crystallogr. A 57, 272-282 (2001).

302.    Synthesis and crystal structure of C60 complex with a bis(ethylenedithio)tetrathiafulvalene radical cation salt: (BEDT-TTF×I3)C60, D. V. Konarev, A. Yu. Kovalevsky, P. Coppens and R. N. Lyubovskaya, Chem. Commun. 2357-2358 (2000).

301.    A modified Pinkerton-type He gas-flow system for high-accuracy data collection at the X3 SUNY synchrotron beamline at NSLS, L. Ribaud, G. Wu, Y. Zhang and P. Coppens, J. Appl. Crystallogr. 34, 76-79 (2001).

300.    Does C-methylcalix[4]resorcinarene always adopt the crown shape conformation? A resorcinarene/bipyridine/decamethylruthenocene supramolecular clathrate with a novel framework structure, Y. Zhang, C. D. Kim and P. Coppens Chem. Commun. 2299-2300 (2000).

299.    On the photochemical behavior of the [Ru(NH3)4(NO) nicotinamide]3+ cation and the relative stability of light-induced metastable isonitrosyl isomers of Ru complexes, C. D. Kim, I. Novozhilova, M. S. Goodman, K. A. Bagley and P. Coppens, Inorg. Chem. 39, 5791-5795 (2000).

298.    The Experimental Charge Density Approach (ECDA) in the evaluation of intermolecular interactions. Application of a new module of the XD programming package to several solids including a pentapeptide, Yu. A. Abramov, A. Volkov, G. Wu and P. Coppens, Acta Crystallogr. A56, 585-591 (2000).

297.    First observation of photo-induced nitrosyl linkage isomers of iron nitrosyl porphyrins, L. Cheng, I. Novozhilova, C. Kim, A. Kovalevsky, K. A. Bagley, P. Coppens and G. B. Richter-Addo, J. Am. Chem. Soc. 122, 7142-7143 (2000).

296.    Instrumentation for photo-crystallographic experiments of transient species, W. K. Fullagar, G. Wu, C. Kim, L. Ribaud, G. Sagerman and P. Coppens, J. Synchr. Rad. 7, 229-235 (2000).

295.    Experimental, Hartree-Fock and Density Functional Theory investigations of the charge density, dipole moment, electrostatic potential and electric field gradients in L-asparagine monohydrate, W. Arnold, L. K. Sanders, M. T. McMahon, A. V. Volkov, G. Wu, P. Coppens, S. R. Wilson, N. Godbout and E. Oldfield, J. Am. Chem. Soc. 122, 4708-4717 (2000).

294.    Photo-induced linkage isomerism of transition metal nitrosyl and dinitrogen complexes studied by photocrystallographic techniques, D. V. Fomitchev, I. Novozhilova and P. Coppens, Tetrahedron 56, 6813-6820 (2000).

293.    Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density, A. Volkov, C. Gatti, Yu. Abramov and P. Coppens, Acta Cryst. A56, 252-258 (2000).

292.    On the origin of topological differences between experimental and theoretical crystal charge densities, A. Volkov, Yu. Abramov, P. Coppens and C. Gatti, Acta Cryst. A56, 332-339 (2000).

291.    Anisotropic atom-atom potentials from X-ray charge densities: application to intermolecular interactions and lattice energies in some biological and nonlinear optical materials, Yu. A. Abramov, A. Volkov and P. Coppens, J. Mol. Struct. (THEOCHEM) 529, 27-35 (2000).

290.    Use of X-ray charge density in the calculation of intermolecular interactions and lattice energies: application to glycylglycine, DL-histidine and DL-proline and comparison with theory, Y. A. Abramov, A. Volkov, G. Wu and P. Coppens, J. Phys. Chem. B 104, 2183-2188 (2000).

289.       The first crystallographic evidence for side-on coordination of N2 to a single metal center in a photo induced metastable state, D. V. Fomitchev, K. A. Bagley and P. Coppens, J. Am. Chem. Soc. 122, 532-533 (2000).

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