TY  - JOUR
TT  - A Computational study predicting the chemical reactivity behavior of 1-substituted 9-ethyl-βCCM derivatives: DFT- Based Quantum Chemical Descriptors
AU  - Serdaroğlu, Goncagül
AU  - Elik, Mustafa
PY  - 2018
DA  - June
JF  - Turkish Computational and Theoretical Chemistry
JO  - Turkish Comp Theo Chem (TC&TC)
PB  - Koray SAYIN
WT  - DergiPark
SN  - 2587-1722
SP  - 1
EP  - 11
VL  - 2
IS  - 1
KW  - Keyword: Quantum chemical descriptors
KW  - solvent effect
KW  - substituent effect
N2  - This article deals with the calculation of the quantum chemicalparameters of 1-substituted βCCM compounds that can be used as effective drugsin the treatment of many diseases. All DFT geometry optimizations and frequencycalculations have been performed in 10 different solvent environments (by usingthe 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 effecton chemical reactivity behavior. The study revealed thatthe structure A is the most reactivestructure because its Energy Gap is the lowest one than the other structures, alsoin according with calculated global hardness values of the each di-substitutedstructure it is the soft structure which means it can easily interact with anyreceptor site than the other di-substituted structures while the structure D has the highest Energy Gap which seems it is the less reactive structuresin according with these results. Moreover, the structure A is the more active than the otherstructures for an electrophilic attack reactions because of its highestelectrophilicity index value. Quantitative chemical identifiers were used todetermine which molecules were more active or less active, but MEP diagramswere also drawn to illustrate which molecules interact with an externalmolecule group in electrophilic / nucleophilic reactions and whether they willact electrophilic or nucleophilic. MEP diagrams have also shown that thestructure A has the lowest electrondensity on its surface. We expect that the findings of this study obtained fromextensive and time consuming calculations and analyzes will be an importantsource of information in the synthesis of less side effect ligands or compoundsthat can treat many diseases in the future.
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UR  - https://dergipark.org.tr/en/pub/tcandtc/issue//317674
L1  - https://dergipark.org.tr/en/download/article-file/476544
ER  -