Atropisomerism at C ̶ N bonds: Structural conformations and vibrational spectral study of Iminothiazoline Derivatives with density functional theoretical optimizations

Abstract

The isolation of the pair atropisomers of the both iminothiazoline derivatives and the spectroscopic analytical of the compound have been computed using B3LYP/6-31G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational frequencies was studied in this paper