Molecular and Electronic Structure of 1-Naphtol : Ab Initio Molecular Orbital and Density Functional Study

摘要

The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FT- IR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol. On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a xnormal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The Infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Simulation of Infrared and Raman spectra, utilizing the results of these calculations led to excellent overall agreement with observed spectral patterns. The investigation is performed using quantum chemical calculations conducted by means of the Gaussian 98W and Guassview set of programs. Further, density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability.