Theoretical Examination of the 3-[1-(5-Amino-[1,3,4]thiadiazol-2-yl)-2-(1H-imidazol-4-yl)-ethylimino]-2,3-dihydro-indol-2-one Molecule.

Abstract

The vibration frequencies, associated vibrational motions, and theoretically ideal molecular structure of the 3-[1-(5-Amino-[1,3,4]thiadiazol-2-yl)-2-(1H-imidazol-4-yl)-ethylimino]-2,3-dihydro-indol-2-one (1) molecule were investigated using the Gaussian09 software program. The theoretically ideal chemical structure of the molecule (1), its vibration frequencies and the accompanying vibration movements of the molecule were examined. Quantum chemical computations have been performed utilizing the SDD and 6-311G base set of DFT(RB3LYP) methods. The molecule was subjected to HOMO and LUMO investigations to ascertain charge transfer. The molecule's stability was investigated using NBO analysis as a function of both hyperconjugative interaction and charge delocalization. MEP was performed using a DFT technique, and anticipated infrared sensitivities and Raman activity are also reported. Both estimated DFT algorithms have comparable geometric parameters.