Normal coordinate analysis and fungicidal activity study on anilazine and its related compound using spectroscopic techniques

Abstract

The FTIR and FT-Raman spectra of anilazine have been recorded in the range 400–4000cm−1 and 50–3500cm−1 respectively. The optimized geometrical parameters of the compound were calculated using B3LYP method with 6-311G(d,p) basis set. The distribution of the vibrational bands were carried out with the help of normal coordinate analysis (NCA). The 1H and 13C nuclear spectra have been recorded and chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The UV–Visible spectrum of the compound was recorded in the region 190–900nm and the electronic properties were determined by time-dependent DFT (TD-DFT) approach. Anilazine was screened for its antifungal activity. Molecular docking studies are conducted to predict its fungicidal activity.