Theoretical investigation on vibrational spectroscopic and nonlinear optical activity of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one

摘要

The density functional theory method was used to calculate the vibrational spectrum, geometrical structure of 1-(4-chloro phenyl)-3-(4-dimethylamino phenyl) prop-2-en-1-one in the ground state. The analysis of natural bond orbital (NBO) was also performed. The infrared spectrum was obtained and interpreted by means of potential energies distributions. NBO analysis shows that electron donation from LP(1)N atom to the anti-bonding acceptor sigma*(C-6-C-12) of the phenyl ring results in the stabilization of 43.9 kJ/mol. The predicted NLO properties show that the beta(tot) of the title compound is larger than that of urea and is a good candidate as a nonlinear optical material. In addition, the frontier molecular orbital is also investigated. The high beta(tot) value and the low HOMO-LUMO energy gap assert the suitability of the grown crystal for NLO applications.