Spectroscopic and DFT Studies on 2-{[(2-chlorophenyl)-imino]methyl}phenol

Abstract

In this study, molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H and C NMR chemical shift values of 2-{[(2-chlorophenyl)-imino]methyl}phenol in the ground state were calculated using the density functional method (B3LYP) with 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The UV-vis spectra of the title compound has been predicted using TD-DFT method with the 6-31G(d) basis set in gas phase.