Molecular geometry homo-lumo and charge analysis of 2-Chloro-4-pyridinecarbonitrile.

Pyridine derivatives have wide applications because of their activity, It also exhibits biological active properties such as antibacterial, antiviral, antifungal and antitumor. In the present investigation, 2-chloro-4-pyridinecarbonitrile was investigated in terms of structural, vibrational spectroscopic and theoretical analysis. All the theoretical calculations were done in B3LYP/6-311++G(d, p) level. The NBO analysis has been carried out to understand the probable charge transfer interaction present in the molecule. Additionally, the HOMO and the LUMO energies are calculated using B3LYP/6-31G(d, p) to determine the intra molecular charge transfers (ICT) within the molecule and the kinetic stabilities for eachphase. The molecular electrostatic potential surface (MESP) has been plotted and estimate the reactive sites of electrophilic and nucleophilic attacks of the molecule. The potential energy distribution (PED) has been calculated using VEDA4program and vibrational assignments of the experimental spectra (IR & Raman) have been elucidated using the calculated vibrational spectra. [ABSTRACT FROM AUTHOR]