Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds

Hiroshi Matsui, Kotaro Fukuda, Yuta Hirosaki, Shota Takamuku, Benoît Champagne, Masayoshi Nakano

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

Using the spin-unrestricted density functional theory method, the relationship between the diradical characters (γ) and the longitudinal second hyperpolarizabilities (γ) has been investigated for several cyclic thiazyl compounds (TZs) and polyacenes (PAs) involving up to six fused rings (N = 6). It turns out that y strongly depends on the substitution position of the nitrogen and sulfur atoms in the five-membered rings of TZs and that its increase with N depends on the substitution positions. The γ values of TZs show an enhancement for intermediate y values and are significantly larger than those of PAs of similar size.

langue originaleAnglais
Pages (de - à)112-116
Nombre de pages5
journalChemical Physics Letters
Volume585
Les DOIs
Etat de la publicationPublié - 19 sept. 2013

Empreinte digitale

Examiner les sujets de recherche de « Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds ». Ensemble, ils forment une empreinte digitale unique.

Contient cette citation