Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

Autor:	Shin Ichi Furukawa, Hideaki Takahashi, Kazuhiro Nakasuji, Shin Ya Umezaki, Ryohei Kishi, Takashi Kubo, Suguru Ohta, Kizashi Yamaguchi, Koji Ohta, Yasushi Morita, Akihito Takebe, Masayoshi Nakano, Edith Botek, Nozomi Nakagawa, Benoît Champagne, Kenji Kamada
Rok vydání:	2006
Předmět:	chemistry.chemical_compound Acetylene chemistry Diradical Radical General Physics and Astronomy Hyperpolarizability Molecule Density functional theory Singlet state Physical and Theoretical Chemistry Conjugated system Photochemistry
Zdroj:	Chemical Physics Letters. 420:432-437
ISSN:	0009-2614
Popis:	The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::92adbc8d2bbb2fa99f3c81e463623ec4 https://doi.org/10.1016/j.cplett.2006.01.022 Zobrazit plný text záznamu Full Text from ScienceDirect