Vibrational Investigation of "2-Arsanyl-Pyridine" Using First Principle

Abstract

Spectroscopic investigations along with theoretical quantum chemical studies on “2-Arsanyl-Pyridine (C5H7AsN)” have been carried out. The quantum chemical density functional method at B3LYP/6-31+g(d,p) level, is used to obtain the equilibrium geometries of the title compound. We have also performed vibrational analysis of the title compound at their equilibrium geometries and established the complete assignments of the significant vibrational modes. The calculated vibrational frequencies are shown to be in perfect agreement with the theoretically observed FTIR spectra of the molecule under study.