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, 2016, Volume 16, Issue 1,Pages <nobr>10

Physics

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

P. M. Elkin^a, M. D. Elkin^a, V. F. Pulin^b, L. M. Babkov^c

^a Saratov State Technical University
^b Saratov State Agrarian University
^c Saratov State University

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.

UDC: 539.193/.194.535/.33.34

DOI: 10.18500/1817-3020-2016-16-1-10-17