Third-Order Nonlinear Optical Properties of One-Dimensional Quinoidal Oligothiophene Derivatives Involving Phenoxyl Groups.

ABSTRACT: The diradical characters (y) and third-order nonlinear optical (NLO) properties of open-shell quinoidal oligothiophene derivatives with phenoxyl groups, and the corresponding reduced (hydrogenated)-state oligomers, are investigated by using the broken-symmetry density functional theory method. The oxidized (dehydrogenated) states are predicted to have an open-shell singlet ground state and their y values increase with the number of units. Static second hyperpolarizabilities (γ) of the open-shell oligomers with intermediate y are shown to be enhanced significantly compared with those of the closed-shell analogues. Furthermore, owing to the effective diradical distances, the γ values of open-shell oligomers are found to exceed that of s-indaceno[1,2,

SUBMITTER: Kishi R 

PROVIDER: S-EPMC5542765 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature