Vibrational Spectroscopic Investigation, First Hyper Polarizability and Homo–Lumo Analysis of Tetrahydroxy-1,4Quinone Hydrate Using Density Functional Theory and Hartree-Fock Method

Abstract

The FTIR and FT-Raman spectra of tetrahydroxy-1,4quinone hydrate have been recorded in the regions 4000–400 and 3500–50 cm^–1 respectively. Using the observed Fourier-transform infrared spectroscopy (FTIR) and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound has been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by the density functional theory (DFT/B3LYP) and Hartree–Fock (HF) method with 6-311+G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamental vibrations is very small. A detailed interpretation of the infrared and Raman spectra of tetrahydroxy-1,4quinone hydrate is also reported. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.