A Computational Study of 1-substituted methyl 9-methyl-9H-pyrido[3,4-b]indole-3-carboxylate: Quantum Chemical Descriptors, FMO and NBO Analysis
Journal Title: Cumhuriyet Science journal - Year 2017, Vol 38, Issue 4
Abstract
This work dealt with the investigation of the methyl 9H-pyrido[3,4-b]indole-3-carboxylate (Basic compound) and its C1-substituted derivatives to search for the best substituent group that enhances the chemical reactivity behavior of the Basic compound. In this context, DFT (Density Functional Theory) calculations were performed at B3LYP level of theory at three basis sets, also in 10 different solvents because the chemical behavior strongly depends on the solvent media. This study revealed that the anthracene-9-yl substitution on the C1-position of the Basic compound has increased the chemical reactivity of the Basic compound more than those of the other substituent groups. Also, the results were supported by the NBO analysis: the highest electron delocalization for the structure A was found out π C19-C20→ pv C42-C43 with the interaction energy of the 50.98 kcalmol-1, due to the anthracene-9-yl substitution on the C1-position of the Basic compound makes the electron delocalization on the substituted compound enhances, at 6-311++g**basis set in the water phase.
Authors and Affiliations
Mustafa ELİK, Goncagül SERDAROĞLU
Keywords
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- EP ID EP488341
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