Computational studies on the vanadocene dithiocarbamate complexes
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
Cite this article
Erkan, S. (2018). Computational studies on the vanadocene dithiocarbamate complexes. In 2nd International Symposium on Innovative Approaches in Scientific Studies (pp. 933–938). SET Technology.
Article History
- Published
- 31 Dec 2018
License
© 2018 SET Technology. This article is distributed under the terms of the CC BY 4.0.