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Electronic Structure of Molecular Materials

Group Leader: Dr. Alexey A. Popov
Address: IFW Dresden
Helmholtzstraße 20
01069 Dresden
Germany
Office: +49 (0) 351 4659 658
Fax: +49 (0) 351 4659 745
Email: A.Popov@ifw-dresden.de

Research Interests

quantum-chemical calculations of molecular structure and spectra of fullerenes and related systems

chemical bonding, QTAIM, ELF, topological analysis

molecular dynamics

electrochemistry and spectroelectrochemistry of fullerenes, endohedral fullerenes and their derivatives

Vibrational (FTIR and Raman) spectroscopy

photo

 Short CV

2010-present: group-leader, IFW Dresden, the group "Electronic Structure of Molecular Materials"

2008-2010: Humboldt Fellow, IFW Dresden

2006-2008: senior researcher, Chemistry Department, Moscow State University

2003-2005: junior researcher, Chemistry Department, Moscow State University

1999-2003: Ph. D. in Physical Chemistry at Chemistry Department, Moscow State University

1994-1999: student, Chemistry Department, Moscow State University

 

Selected recent publications

  1. N. B. Shustova, D. V. Peryshkov, I. V. Kuvychko, Y.-S. Chen, M. A. Mackey, C. E. Coumbe, D. T. Heaps, B. S. Confait, T. Heine, J. P. Phillips, S. Stevenson, L. Dunsch, A. A. Popov, S. H. Strauss, O. V. Boltalina. Poly(perfluoroalkylation) of Metallic Nitride Fullerenes Reveals Addition-Pattern Guidelines: Synthesis and Characterization of a Family of Sc3N@C80(CF3)n (n = 2−16) and Their Radical Anions. J. Am. Chem. Soc. 2011, 133 (8), 2672–2690. DOI: 10.1021/ja109462j
  2. N. B. Shustova, I. V. Kuvychko, D. V. Peryshkov, J. B. Whitaker, B. W. Larson, Y.-S. Chen, L. Dunsch, K. Seppelt, A. A. Popov, S. H. Strauss, O. V. Boltalina. Chemical tailoring of fullerene acceptors: synthesis, structures and electrochemical properties of perfluoroisopropylfullerenes. Chem. Commun. 2011, 47, 875-877. DOI: 10.1039/C0CC03247F
  3. D. Peryshkov, A. A. Popov, S. H. Strauss. Latent Porosity in Potassium Dodecafluoro-closo-dodecaborate(2−). Structures and Rapid Room Temperature Interconversions of Crystalline K2B12F12, K2(H2O)2B12F12, and K2(H2O)4B12F12 in the Presence of Water Vapor. J. Am. Chem. Soc. 2010, 132 (39), 13902-13913. DOI: 10.1021/ja105522d
  4. A. A. Popov, I. E. Kareev, N. B. Shustova, S. H. Strauss, O. V. Boltalina, L. Dunsch. Unraveling the Electron Spin Resonance Pattern of Nonsymmetric Radicals with 30 Fluorine Atoms: Electron Spin Resonance and Vis−Near-Infrared Spectroelectrochemistry of the Anion Radicals and Dianions of C60(CF3)2n (2n = 2–10) Derivatives and Density Functional Theory-Assisted Assignment. J. Am. Chem. Soc. 2010, 132 (33), 11709-11721. DOI: 10.1021/ja1043775
  5. A. A. Popov, C. Chen, S. Yang, F. Lipps, L. Dunsch. The Spin-Flow Vibrational Spectroscopy of Molecules with Flexible Spin Density: Electrochemistry, ESR, Cluster and Spin Dynamics, and Bonding in TiSc2N@C80. ACS Nano 2010, 4 (8), 4857-4871. DOI: 10.1021/nn101115d
  6. I. V. Kuvychko, A. V. Streletskii, N. B. Shustova, K. Seppelt, T. Drewello, A. A. Popov, S. H. Strauss, O. V. Boltalina. Soluble Chlorofullerenes C60Cl2,4,6,8,10. Synthesis, Purification, Compositional Analysis, Stability, and Experimental/Theoretical Structure Elucidation, Including the X-ray Structure of C1-1,2,7,10,14,24,25,28,29,31-C60Cl10. J. Am. Chem. Soc. 2010, 132 (18), 6443-6462. DOI: 10.1021/ja1005256
  7. L. Zhang, A. A. Popov, S. Yang, S. Klod, P. Rapta, L. Dunsch. An endohedral redox system in a fullerene cage: the Ce based mixed-metal cluster fullerene Lu2CeN@C80. Phys. Chem. Chem. Phys. 2010, 12, 7840-7847. DOI: 10.1039/c002918a. Inside cover DOI: 10.1039/C0CP90047H
  8. A. A. Popov, N. B. Shustova, A. L. Svitova, M. A. Mackey, C. E. Coumbe, J. P. Phillips, S. Stevenson, S. H. Strauss, O. V. Boltalina, L. Dunsch. Redox tuning endohedral fullerene spin states. From the dication to the trianion radical of Sc3N@C80(CF3)2 in five reversible single-electron steps. Chem. Eur. J. 2010, 16 (16), 4721-4724. DOI: 10.1002/chem.201000205 . Inside cover DOI: 10.1002/chem.201090074L.
  9. Dunsch, S. Yang, L. Zhang, A. Svitova, S. Oswald, A. A. Popov. Metal Sulfide in a C82 Fullerene Cage: A New Form of Endohedral Clusterfullerenes. J. Am. Chem. Soc. 2010, 132, 5413-5421. DOI: 10.1021/ja909580j
  10. A. A. Popov, L. Zhang, L. Dunsch. A pseudoatom in a cage: trimetallofullerene Y3@C80 mimics Y3N@C80 with nitrogen substituted by a pseudoatom. ACS Nano 2010, 4(2), 795-802. DOI: 10.1021/nn901422z

 

Other important papers

  1. A. A. Popov, L. Dunsch. Bonding in Endohedral Metallofullerenes as Studied by Quantum Theory of Atoms in Molecules. Chem. Eur. J. 2009, 15 (38), 9707-9729. DOI: 10.1002/chem.200901045
  2. A. A. Popov. Metal-Cage Bonding, Molecular Structures and Vibrational Spectra of Endohedral Fullerenes: Bridging Experiment and Theory. J. Comput. Theor. Nanosci. 2009, 6 (2), 292-317 (review). DOI: 10.1166/jctn.2009.1037  ask for reprint
  3. A. A. Popov, L. Dunsch. Hindered Cluster Rotation and 45Sc Hyperfine Splitting Constant in Distonoid Anion-Radical Sc3N@C80−, and Spatial Spin-Charge Separation as a General Principle for Anions of Endohedral Fullerenes with Metal-Localized Lowest Unoccupied Molecular Orbital. J. Am. Chem. Soc. 2008, 130 (52), 17726-17742. DOI: 10.1021/ja804226a
  4. I. E. Kareev, A. A. Popov, I. V. Kuvychko, N. B. Shustova, S. F. Lebedkin, V. P. Bubnov, O. P. Anderson, K. Seppelt, S. H. Strauss, O. V. Boltalina. Synthesis and X-ray or NMR/DFT Structure Elucidation of Twenty-One New Trifluoromethyl Derivatives of Soluble Cage Isomers of C76, C78, C84, and C90. J. Am. Chem. Soc. 2008, 130, 13471-13489. DOI: 10.1021/ja8041614
  5. S. Yang, A. A. Popov, L. Dunsch. Carbon Pyramidalization in Fullerene Cages Induced by the Endohedral Cluster: the First Non-Scandium Mixed Metal Nitride Clusterfullerenes. Angew. Chem. Int. Ed. 2008, 47, 8196-8200. DOI: 10.1002/anie.200802009
  6. A. A. Popov, I. E. Kareev, N. B. Shustova, S. F. Lebedkin, S. H. Strauss, O. V. Boltalina, L. Dunsch. Synthesis, Spectroscopic and Electrochemical Characterization, and DFT Study of Seventeen C70(CF3)n Derivatives (n = 2, 4, 6, 8, 10, 12). Chem. Eur. J. 2007, 14 (1), 107-121. DOI: 10.1002/chem.200700970
  7. A. A. Popov, L. Dunsch. Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n (M = Sc, Y; 2n = 68-98): a Density Functional Theory Study. J. Am. Chem. Soc. 2007, 129 (38), 11835-11549. DOI: 10.1021/ja073809l
  8. A. A. Popov, I. E. Kareev, N. B. Shustova, E. B. Stukalin, S. F. Lebedkin, K. Seppelt, S. H. Strauss, O. V. Boltalina, L. Dunsch. Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier Orbitals (n = 2-18): The Link between Double Bonds in Pentagons and Reduction Potentials. J. Am. Chem. Soc. 2007, 129 (37), 11551-11568. DOI: 10.1021/ja073181e
  9. A. Popov, M. Krause, S. Yang, J. Wong, L. Dunsch. C78 cage isomerism defined by trimetallic nitride cluster size: a computational and vibrational spectroscopic study. J. Phys. Chem. B 2007, 111, 3363-3369. DOI: 10.1021/jp068661r
  10. S. Yang, A. Popov, L. Dunsch. Violating the Isolated Pentagon Rule (IPR): The Endohedral Non-IPR C70 Cage of Sc3N@C70. Angew. Chem. Int. Ed. 2007, 46 (8), 1256-1259; Angew. Chem. 2007, 119 (8), 1278-1281. DOI: 10.1002/anie.200603281
  11. S. Yang, A. A. Popov, L. Dunsch. The Role of an Asymmetric Nitride Cluster on a Fullerene Cage: The Non-IPR Endohedral DySc2N@C76. J. Phys. Chem. B 2007, 111 (49), 13659-13663. DOI: 10.1021/jp709650d
  12. N. B. Shustova, I. V. Kuvychko, R. D. Bolskar, K. Seppelt, S. H. Strauss, A. A. Popov, O. V. Boltalina. Trifluoromethyl Derivatives of Insoluble Small-HOMO-LUMO-Gap Hollow Higher Fullerenes. NMR and DFT Structure Elucidation of C2-(C74-D3h)(CF3)12, Cs-(C76-Td(2))(CF3)12, C2-(C78-D3h(5))(CF3)12, Cs-(C80-C2v(5))(CF3)12, and C2-(C82-C2(5))(CF3)12. J. Am. Chem. Soc. 2006, 128(49), 15793-15798. DOI: 10.1021/ja065178l