The effects of π-conjugation on first hyperpolarizabilities of charged NLO chromophores

A quantum-chemical analysis of the molecular structure and first hyperpolarizabilities of a series of ionic organic and organometallic molecules have been performed and the results are compared with the corresponding neutral molecules. The molecular geometries are obtained via BL3YP /6-31G** optimization including SCRF approach, while the dynamic NLO properties are calculated with the ZINDO/CV method including solvent effects. We compare our theoretical results with the experimental values wherever available in the literature and evaluated the results in detail about the agreements and disagreements between theoretical and experimental findings.