Hyperpolarizabilities of Push-Pull Chromophores in Solution: Interplay between Electronic and Vibrational Contributions.

ABSTRACT: Contemporary design of new organic non-linear optical (NLO) materials relies to a large extent on the understanding of molecular and electronic structure-property relationships revealed during the years by available computational approaches. The progress in theory-hand-in-hand with experiment-has enabled us to identify and analyze various physical aspects affecting the NLO responses, such as the environmental effects, molecular vibrations, frequency dispersion, and system dynamics. Although it is nowadays possible to reliably address these effects separately, the studies analyzing their mutual interplay are still very limited. Here, we employ density functional theory (DFT) methods in combination with an implicit solvent model to examine the solvent effects on the electronic and harmonic a

SUBMITTER: Hrivnak T 

PROVIDER: S-EPMC9783928 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature