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Izvestiya of Saratov University. Physics, 2016, Volume 16, Issue 1, Pages 10–17
DOI: https://doi.org/10.18500/1817-3020-2016-16-1-10-17 (Mi isuph254) 		 
Physics

The influence of monogaloidosubstitution on the structure and dynamics of sixmember cyclic compounds

P. M. Elkina, M. D. Elkina, V. F. Pulinb, L. M. Babkovc

a Saratov State Technical University
b Saratov State Agrarian University
c Saratov State University
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DOI: https://doi.org/10.18500/1817-3020-2016-16-1-10-17
Abstract: The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.
Keywords: structural-dynamic model, method of density functional, modeling, adiabatic potential, structure, vibrational states.
Document Type: Article
UDC: 539.193/.194.535/.33.34
Language: Russian
Citation: P. M. Elkin, M. D. Elkin, V. F. Pulin, L. M. Babkov, “The influence of monogaloidosubstitution on the structure and dynamics of sixmember cyclic compounds”, Izv. Sarat. Univ. Physics, 16:1 (2016), 10–17
Citation in format AMSBIB
\Bibitem{ElkElkPul16}
\by P.~M.~Elkin, M.~D.~Elkin, V.~F.~Pulin, L.~M.~Babkov
\paper The influence of monogaloidosubstitution on the structure and dynamics of sixmember cyclic compounds
\jour Izv. Sarat. Univ. Physics
\yr 2016
\vol 16
\issue 1
\pages 10--17
\mathnet{http://mi.mathnet.ru/isuph254}
\crossref{https://doi.org/10.18500/1817-3020-2016-16-1-10-17}
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