Abstract
Molecular geometries, dipole moments, polarizabilities and first-order hyperpolarizabilities for five classic donor−aromatic π system−acceptor NLO chromophores were calculated, using semiempirical methods (PM3), in both vacuum and solvent environments. Solvent effects on the computed molecular geometries were found to be minimal. Dipole moments calculated for the molecules in vacuo showed good agreement with experimental data obtained in nonpolar solvents, but a substantial solvent dependence was observed for molecules modeled in a polar solvent. This dependence was very pronounced in the calculated first-order hyperpolarizabilities, β, where an increase of a factor as great as 6 was observed upon changing from a vacuum to solvent environment. Hyperpolarizabilities calculated for molecules in solvent were found to be in better agreement with experimental EFISH data than those calculated for molecules in vacuo.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
