Theoretical studies on the anisotropy of the first hyperpolarizabilities of one- and two-dimensional charge-transfer molecules: role of solvent polarity

Abstract

The effects of solvent polarity on the geometry and static first hyperpolarizability of one- and two-dimensional charge transfer molecules based on para-nitroaniline (PNA) and 1,3-diamino-4,6-dinitrobenzene (DADB) were studied using a polarizable continuum model (PCM) at the B3LYP/6-31+G(d,p) level of theory. The inclusion of solvent does not change the geometry significantly, but produces a change in the calculated results of the electronic structures and nonlinear optical properties. It is found that solvent polarity has an important influence on the first hyperpolarizability, whereas its influence is negligible on the nonlinearity anisotropy parameter both for PNA and DADB, due to the fact that the off-diagonal component and the diagonal component of the first hyperpolarizability possess similar solvent effect characteristics.

Keywords:

• ab initio
• electronic structure
• quantum chemistry
• computational chemistry

Acknowledgements

This work was supported by the Scientific Research Foundation of China University of Mining and Technology (grants OK061064 and OK090218).