DFT Based Quantum Chemical Descriptors of 1-Substituted THβC, DHβC, βC Derivatives
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
Abstract
This research has focused on the chemical reactivity behavior of N-1 substituted βCCM derivatives which are isolated from natural or synthetically sources. These compounds as antitumor agents have an important role in human cancer cell lines as well as antiviral, antimalarial activity and so on. Geometry optimizations have been conducted by using DFT method with several basis sets and in 10 different solvent environments. The Isodensity version of Polarized Continuum Model has been used to evaluate the solvent effect on chemical stability and its related properties. We can suggest that global reactivity descriptors can be used to get the relationship between aromaticity and chemical behavior: the structure unit 2 and its corresponding substituted structures are the most stable structures thermodynamically because these structures are more aromatic than those of the others. The electrostatic potential value on the electron density surface have changed in following order: 2A (-9.696e-2) < 0A (-9.689e-2) < 1A (-9.343e-2) of each molecule including anthracene 9-yl substituted and have changed as 2 (-0.128) < 0 (-0.123) < 1 (-0.114) for corresponding non-substituted structures, at 6311++g(d,p) basis set in water phase. Hopefully, this paper will provide the useful information on evaluation or explanation of chemical properties of the antitumor agents used in cancer treatment.
Authors and Affiliations
Goncagul SERDAROGLU, Mustafa ELIK
Keywords
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