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SETSCI - Volume 3 (2018)
ISAS2018-Winter - 2nd International Symposium on Innovative Approaches in Scientific Studies, Samsun, Turkey, Nov 30, 2018

Computational studies on the vanadocene dithiocarbamate complexes (ISAS2018-Winter_179)
Sultan Erkan1*
1Sivas Cumhuriyet University, Sivas, Turkey
* Corresponding author: sultanerkan58@gmail.com
Published Date: 2019-01-14   |   Page (s): 933-938   |    22     5

ABSTRACT [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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