Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile
G. Golding Sheeba, D. Usha, M. Amalanathan, M. Sony Michael Mary, H. MarshanRobert
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.