David Pegu, J. Deb, C. Van Alsenoy
Mar 22, 2017
Citations
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Influential Citations
36
Citations
Journal
Spectroscopy Letters
Abstract
ABSTRACT The present study emphasizes on structural, opto-electronic, vibrational, and nonlinear properties, at the electronic structure level, on the 4-fluoro-4-hydoxybenzophenone molecule using the first principles calculation. Detailed vibrational assignments of the wavenumbers are carried out on the basis of potential energy distribution and a good agreement between the reported and calculated wavenumbers has been observed. Furthermore, the molecular electrostatic potential surface predicts the reactive site of the molecule. From the time dependent density functional theory analysis of UV-visible spectra, a red shift has been observed at the maximum absorption wavelength when the gaseous medium is replaced by a solvent medium. The 4-fluoro-4-hydroxybenzophenone molecule possesses large hyperpolarizability value which implies its usefulness in nonlinear optical applications.