Computational studies on the vanadocene dithiocarbamate complexes
Sultan Erkan1*
1Sivas Cumhuriyet University, Sivas, Turkey
* Corresponding author: sultanerkan58@gmail.com
Presented at the 2nd International Symposium on Innovative Approaches in Scientific Studies (ISAS2018-Winter), Samsun, Turkey, Nov 30, 2018
SETSCI Conference Proceedings, 2018, 3, Page (s): 933-938
Published Date: 31 December 2018
[Cp2V{S2CN(CH2)4O}]+ and [(η5-C5H4Me)2V{S2CN(CH2)4O}]+ complexes are optimized B3LYP/GEN level (GEN keyword is mean that LANL2DZ basis set for metal atom and 6-31G(d) basis set for S, O, N, C and H atoms) in gas phase. The aim in this study, the molecular structures, some parameters effecting on biological activity and molecular docking toward MOLT-4 cells are calculated by using B3LYP method in the gas phase.
Keywords - Vanadocene dithiocarbamate, DFT, Biological activities, Molecular docking
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