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Institute of Physical and Organic Chemistry at Southern Federal University
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Laboratory of Theoretical modeling of Polyfunctional Materials

Head of the laboratory: Professor Alexander Boldyrev
Co-head of the laboratory: Professor Ruslan Minyaev

Members of the Laboratory:

  • Vladimir Minkin – Doctor of Chemical Sciences, Professor, Academician of RAS
  • Andrey Starikov – Doctor of Chemical Sciences
  • Tatyana Gribanova – Doctor of Chemical Sciences
  • Eugeniy Mukhanov – Ph.D.
  • Ilya Getmanskii – Ph.D.
  • Alexey Milov – Ph.D.
  • Vitaly Koval – Ph.D.
  • Olga Mikhailova – Ph.D.
  • Olga Gapurenko – Ph.D.
  • Dmitry Steglenko – Ph.D.
  • Alyona Starikova – Ph.D.
  • Natalia Boldyreva – Ph.D.
  • Stanislav Zaitsev – graduate student
  • Anastasia Guseva– graduate student
  • Anastasia Kovalenko – graduate student
  • Elena Metelitsa – student
  • Anastasia Kozlenko – student
  • Vasiliy Malai – student

Directions of Scientific investigations:

- Non-classical structures of organic and organometallic compounds

 Non-classical structures of organic and organometallic compounds

- Reaction paths on the potential energy surfaces of different topology

 Reaction paths on the potential energy surfaces of different topology

- Supermolecular models of crystalline bodies

 Supermolecular models of crystalline bodies

- Chemistry of organoboron polymers with non-classical coordination of carbon bonds and molecular design of materials on the basis of these compounds;
- Aromaticity as a factor of stabilization of organic compounds

 Aromaticity as a factor of stabilization of organic compounds

- Classification of organic compounds in terms of global electrophilicity scale

 Classification of organic compounds in terms of global electrophilicity scale

- Mechanisms of the reactions of organic compounds

 Mechanisms of the reactions of organic compounds

- Non-classical pyramidane structures, triangulene paramagnetic systems - graphene analogs

 Non-classical prismane structures, triangulene paramagnetic systems - graphene analogs

- Organometallic multi-decker polyacene systems

 Organometallic decker polyacene systems
- Transition metal coordination compounds with photoactive ligands
 Transition metal coordination compounds with ligands that include photoactive functional groups
- Metal complexes with redox- switchable magnetic properties
 Metal complexes with redox- switchable magnetic properties

Publications:

  1. I.V. Getmanskii, V.V. Koval, R.M. Minyaev, A.I. Boldyrev, V.I. Minkin, Supertetrahedral Aluminum - a New Allotropic Ultra-Light Crystalline Form of Aluminum // The Journal of Physical Chemistry C. - 2017, 121, 22187-22190. DOI: 10.1021/acs.jpcc.7b07565 (Impact Factor: 4.536).
  2. A.I. Boldyrev, I.A. Popov, A.A. Starikova, D.V. Steglenko, Usefulness of the σ-Aromaticity and σ-Antiaromaticity Concepts for Clusters and Solid-State Compounds // Chemistry - A European Journal. – 2018, 24, 292-305. DOI: 10.1002/chem.201702035 (Impact Factor: 5.317).
  3. A.A. Starikova, A.G. Starikov, R.M. Minyaev, A.I. Boldyrev, V.I. Minkin, Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation // Doklady Chemistry, 2018, 478, 21-25. DOI: 10.1134/S0012500818020015.
  4. A.A. Starikova, N.M. Boldyreva, R.M. Minyaev, A. Boldyrev, V.I. Minkin, Computational assessment of an elusive aromatic N3P3 molecule // ASC Omega, 2018, 3, 286-291. DOI: 10.1021/acsomega.7b01719.
  5. V.I. Minkin, A.G. Starikov, A.A. Starikova, R.M. Minyaev, A.I. Boldyrev, The structurally variable network of spin couplings and migrating paramagnetic centers in the binuclear o-quinone CoII complexes with the biradical acene linkers: a computational DFT study // Dalton Transactions. 2018, 47, 15948-15956. DOI: 10.1039/C8DT02925C  (Impact Factor: 4.099, Q1). 
  6. T.N. Gribanova, R.M. Minyaev, V.I. Minkin, A.I. Boldyrev, Metalcarbonyl analogues of annelated cyclooctatetraene and cyclodecapentaene derivatives with a planar core cycle: a quantum chemical study // Phys. Chem. Chem. Phys., 2018, 20, 27830-27837. DOI: 10.1039/C8CP05444D (Impact Factor: 3.906, Q1).
  7. D. Steglenko, R.M. Minyaev, V.I. Minkin, A.I. Boldyrev, Difluorophosphorane-Flattened Phosphorene through Difluorination // J. Phys. Chem. Lett., 2018, 9, pp 6963–6966. DOI: 10.1021/acs.jpclett.8b02918 (Impact Factor: 8.709, Q1).
  8. Iliya V. Getmanskii, Vitaliy V. Koval, Alexander I. Boldyrev, Ruslan M. Minyaev, and Vladimir I. Minkin, Computationally Designed Crystal Structures of the Supertetrahedral Al4X (X=B, C, Al, Si) Solids // J. Phys. Chem. A, DOI: 10.1021/acs.jpca.8b10248 (Impact Factor: 2.836).

Hits: 1298. Created: Sunday, 01 January 2017. Modified: Thursday, 20 December 2018.
 


Address:
Institute of Physical and Organic Chemistry
at Southern Federal University
344090, Stachka Ave., 194/2,
Rostov-on-Don, Russian Federation
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