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Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2021-06-26 , DOI: 10.1080/00387010.2021.1932964
G. Golding Sheeba 1, 2 , D. Usha 2 , M. Amalanathan 3 , M. Sony Michael Mary 4 , H. MarshanRobert 2
Affiliation  

Abstract

The optimized parameters, the vibrational wavenumbers of 6-chloro-3-Pyridinecarbonitrile were determined by utilizing density functional method. Vibrational task of the molecule was finished by utilizing potential energy distribution examination. Natural bond orbital examination, Mulliken charge investigation and Frontier Molecular Orbital energy were utilized to explain the reasons for intra molecular charge move. Complete vibrational tasks of the molecule have been done based on the potential energy distribution. The molecular electrostatic potential mapped onto complete density surface has been acquired. The various intramolecular interactions have been exposed by natural bond orbital analysis. Docking studies were conducted to predict its anticancer activity.



中文翻译:

抗癌药6-氯-3-吡啶甲腈的分子结构、振动光谱、前沿分子轨道和自然键轨道分析

摘要

6-氯-3-吡啶甲腈的优化参数、振动波数采用密度泛函法测定。利用势能分布检测完成分子的振动任务。利用自然键轨道检查、马利肯电荷调查和前沿分子轨道能量来解释分子内电荷移动的原因。基于势能分布完成了分子的完整振动任务。已获得映射到完整密度表面的分子静电势。自然键轨道分析揭示了各种分子内相互作用。进行对接研究以预测其抗癌活性。

更新日期:2021-07-22
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