Theoretical Study on the Second Hyperpolarizailities of Oligomeric Systems Composed of Carbon and Silicon π-Structures.

ABSTRACT: To explore the prospect of molecules involving silicon-silicon multiple bonds as nonlinear optical molecular systems, the relationship between the structure and the second hyperpolarizabilities γ of the oligomeric systems composed of carbon and silicon π-structures is investigated using the density functional theory method. It is found that these compounds indicate intramolecular charge transfer (ICT) from the silicon units to the carbon units together with nonzero diradical characters. The γ values of these compounds are shown to be 2-13 times as large as those of the carbon analogs. Although asymmetric carbon and silicon π-systems exhibit comparable enhancement to the corresponding symmetric systems, donor-π-donor structures exhibit remarkable enhancement of γ despite of their both-end s

SUBMITTER: Matsui H 

PROVIDER: S-EPMC6274231 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature