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Volume 8, Issue 2 (Suppl)
Chem Sci J 2017
ISSN: 2150-3494 CSJ, an open access journal
Euro Chemistry 2017
May 11-13, 2017
May 11-13, 2017 Barcelona, Spain
4
th
European Chemistry Congress
Goncagul Serdaroglu, Chem Sci J 2017, 8:2(Suppl)
http://dx.doi.org/10.4172/2150-3494-C1-009The DFT Calculations on relationship between Solvation Energies and aromaticity of THβC, DHβC, βC
Goncagul Serdaroglu
Cumhuriyet University, Turkey
T
he βC, which are naturally extracted from plants and obtained as secondary metabolism products from human tissues and marine
organisms, have a very important place in many research fields because of their pharmacological properties such as inhibition
activity against to the human cancer cell lines, antimalarial, fungicidal, convulsant, and so on. Here, this study used computational
chemistry tools to predict the possible chemical behavior of these non-aromatic, half-aromatic and full aromatic compounds in the
living body. Geometry optimization and frequency calculations have been performed in the three basis set levels, both in the gas and
in the aqueous phases. The stabilization free energies increase in the following order as 0 (9.32 kcal) < 1 (9.50 kcal) < 2 (10.18 kcal)
with B3LYP/6311++G** basis set in water phases. The electron density on molecular surface have changed in the following order: 2
(0.128) < 1 (0.123) < 0 (0.114) with the B3LYP/6-311++G** level of theory in water phase. It seems to be the structure 2 is the most
reactive structure because it has the lowest negative and the highest positive charge centers and it seems to be the most reactive and
most aromatic and less stable structure.
Figure 1
. The β-Carbolines given as 0 (THβC-3-carboxylic acid methyl ester), 1 (DHβC-3-carboxylic acid methyl ester), 2 (βC-3-
carboxylic acid methyl ester)
Biography
Goncagul Serdaroğlu has completed his PhD from Cumhuriyet University (2008) and postdoctoral studies from Auburn University (2013). She works on the
structural properties and chemical behavior of biologically and pharmacologically important molecules by using computational tools.
goncagul.serdaroglu@gmail.comN
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