DFT investigation on nonlinear optical properties of some substitute amido alcohols

Abstract

In this paper, nonlinear optical (NLO) properties of twenty different substitute amido alcohols were studied as theoretically. Firstly, all amido alcohol molecules were optimized by DFT method with 6-31G(d,p) basis set. Then, the optical properties were calculated by DFT method with the 3-21G, 6-31G, 6-31G(d), 6-31G(d,p), 6-31G+(d,p), 6-31G++(d,p), 6-311G, 6-311G(d), 6-311G(d,p), 6-311G+(d,p) and 6-311G++(d,p) basis sets for the investigation of basis set effect on nonlinear optical properties. In general, it was determined that the relative changes from one basis set to another are nearly the same for studying amido alcohols. The NLO properties magnitude of molecules is dependent on the first-order hyperpolarizability which is clearly influenced more accurate after the addition of polarization and diffusion functions. For this reason, all discussion of NLO properties were made as 6-311G++(d,p) basis set. The calculated results show that the all amido alcohol molecules have more NLO properties than urea. These results indicate that the all molecules might have NLO behavior.