Vibrational Spectra of 1,3-bis-acto-5-substituted methyl Benzimidazoline-2-thiones: An Antiviral and Antifungal Drug: A Comprehensive Study on the Vibrational Spectra and Properties of 1,3-bis-acto-5-substituted methyl Benzimidazoline-2-thiones

Abstract

A chemically active compound 1,3-bis-acto-5-substituted benzimidazoline-2-thionesshows the property of Antiviral and Antifungal Drug. The vibrational spectroscopy of1, 3-bis-acto-5-substituted benzimidazoline-2-thionesiscompletely deals in this assignment. The fundamental vibrational frequencies and intensity of vibrational bands of 1,3-bis-acto-5-substituted benzimidazoline-2-thiones compound were evaluated by density functional theory (DFT) using standard B3LYP6-31G methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. The comparison of experimental spectra with the simulated spectra provides us the important information about the ability of the computational method to describe the vibrational modes. The optimized geometric structure of 1, 3-bis-acto-5-substituted benzimidazoline-2-thiones has been studied by using Density Functional Theory (DFT). On the basis of ground and excited state geometries, the absorption spectra have been calculated using the DFT method. To understand the Non-Linear Optical properties of1,3-bis-acto-5-substituted benzimidazoline-2-thiones, we computed HOMO-LUMO, dipole moment (μ) and mid and far FTIR and FT-Raman spectra were measured in the stateusing B3LYP density functional theory method in conjunction with 6-31G basis set. The detailed study shows that the given compound exhibits the antifungal and antiviral properties.