Density Functional Theory Investigation on Electronic Structure, Photophysical Properties and Vibrational Spectra of Diphenylacetylene

Abstract

In the present work, the electronic UV-Vis spectra of diphenylacetylene were calculated by time dependent density functional theory (TD-DFT) computational method; their electronic transitions were analyzed and compared in gas phase and in ethanol solvent. ZIndo and CIS computational methods were also employed to compute the electronic transitions in gas phase. The ground state geometries were calculated by density functional theory (DFT) method using B3LYP functional with 6-31+G(d,p) basis set, ab initio HF/6-31G(d,p) and semi-empirical AM1 methods for diphenylacetylene in gas phase. The infrared and Raman scattering spectra, their intensities were calculated for diphenylacetylene by DFT-B3LYP/6-31+G(d,p) and HF/6-31G(d,p) method