Molecular Structure and Vibrational and Chemical Shift Assignments of 2α,8-Dihydroxy-1β-Methoxy-P-Menthane By Dft And Ab Initio Hf Calculations

Abstract

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 2α,8-Dihydroxy-1β-methoxy-p-menthane in the ground state were calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The results of the optimized molecular structure were presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results were related to the linear correlation plot of experimental geometric parameters, IR, 1H NMR and 13C NMR chemical shifts values.