Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3-pyridine carbonitrile

被引：8

作者：

Golding Sheeba, G. ^{[1
,2
,3
]}

Usha, D. ^{[2
,3
]}

Amalanathan, M. ^{[4
,5
]}

Sony Michael Mary, M. ^{[6
]}

MarshanRobert, H. ^{[2
,3
]}

机构：

[1] Manonmaniam Sundaranar Univ, Tirunelveli, Tamil Nadu, India

[2] Womens Christian Coll, Dept Phys, Nagercoil, Tamil Nadu, India

[3] Womens Christian Coll, Res Ctr, Nagercoil, Tamil Nadu, India

[4] Nanjil Catholic Coll Arts & Sci, Dept Phys, Kaliyakkavilai 629153, Tamil Nadu, India

[5] Nanjil Catholic Coll Arts & Sci, Res Ctr, Kaliyakkavilai 629153, Tamil Nadu, India

[6] Nesamony Mem Christian Coll, Dept Phys, Marthandam, Tamil Nadu, India

来源：

SPECTROSCOPY LETTERS | 2021年 / 54卷 / 06期

关键词：

FT-IR; FT-Raman; HOMO-LUMO; DFT; molecular structure; TED; NORMAL-COORDINATE ANALYSIS; DENSITY-FUNCTIONAL THEORY; FT-RAMAN; HARTREE-FOCK; AB-INITIO; HOMO-LUMO; 1ST-ORDER HYPERPOLARIZABILITY; ELECTRON LOCALIZATION; SPECTRA; IR;

D O I：

10.1080/00387010.2021.1932964

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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.

引用

页码：419 / 436

页数：18

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