M. Spoliti et al., MOLECULAR-CONFORMATIONS AND HARMONIC FORCE-FIELD OF 1,3,5-BENZENETRIOL MOLECULE FROM AB-INITIO AND DENSITY-FUNCTIONAL THEORY INVESTIGATIONS, Journal of molecular structure. Theochem, 390, 1997, pp. 139-148
The molecular conformers of the molecule 1,3,5-benzenetriol have been
studied by ab initio and density functional methods to determine optim
ized equilibrium geometries, harmonic vibrational frequencies and rela
tive stability. The results of the quantum-chemical calculations have
been used to investigate the functional theory-infrared (FT-IR) spectr
um of the 1,3,5-benzenetriol vapors trapped in Ar matrix at 12 K.