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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)112-116
Number of pages5
JournalChemical Physics Letters
Volume585
DOIs
Publication statusPublished - 19 Sep 2013

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