Goncagül SERDAROĞLU, Mustafa ELİK

A Computational study predicting the chemical reactivity behavior of 1-substituted 9-ethyl-βCCM derivatives: DFT- Based Quantum Chemical Descriptors

This article deals with the calculation of the quantum chemical parameters of 1-substituted βCCM compounds that can be used as effective drugs in the treatment of many diseases. All DFT geometry optimizations and frequency calculations have been performed in 10 different solvent environments (by using the PCM) except for the gas phase and with 3 different basis sets which are 631G(d,p), 631+G(d,p) and 6311++G(d,p) to explaine both the solvent and basis set effect on chemical reactivity behavior. The study revealed that the structure A is the most reactive structure because its Energy Gap is the lowest one than the other structures, also in according with calculated global hardness values of the each di-substituted structure it is the soft structure which means it can easily interact with any receptor site than the other di-substituted structures while the structure D has the highest Energy Gap which seems it is the less reactive structures in according with these results. Moreover, the structure A is the more active than the other structures for an electrophilic attack reactions because of its highest electrophilicity index value. Quantitative chemical identifiers were used to determine which molecules were more active or less active, but MEP diagrams were also drawn to illustrate which molecules interact with an external molecule group in electrophilic / nucleophilic reactions and whether they will act electrophilic or nucleophilic. MEP diagrams have also shown that the structure A has the lowest electron density on its surface. We expect that the findings of this study obtained from extensive and time consuming calculations and analyzes will be an important source of information in the synthesis of less side effect ligands or compounds that can treat many diseases in the future.

Keywords:

Keyword: Quantum chemical descriptors solvent effect, substituent effect,

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Turkish Computational and Theoretical Chemistry-Cover

ISSN: 2587-1722
Başlangıç: 2017
Yayıncı: Koray SAYIN

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