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

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.

Automated summary

The vibrational wavenumbers of 6-chloro-3-Pyridinecarbonitrile were determined using density functional method with optimized parameters, and the complete vibrational task analysis was conducted. The reasons for intra molecular charge move and various intramolecular interactions were explained using natural bond orbital analysis, Mulliken charge analysis, and Frontier Molecular Orbital energy analysis. Additionally, docking studies were carried out to predict the anticancer activity of the molecule.