Second Hyperpolarizabilities of Singlet Polycyclic Diphenalenyl Radicals:  Effects of the Nature of the Central Heterocyclic Ring and Substitution to Diphenalenyl Rings

Adopting density functional theory and a hybrid exchange-correlation functional, the relationship between the second hyperpolarizability (γ) and the diradical character has been investigated for diphenalenyl-based compounds containing different heterocyclic five-membered central rings (C4H4X, where...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-09, Vol.111 (37), p.9102-9110
Hauptverfasser:	Nakano, Masayoshi, Nakagawa, Nozomi, Kishi, Ryohei, Ohta, Suguru, Nate, Masahito, Takahashi, Hideaki, Kubo, Takashi, Kamada, Kenji, Ohta, Koji, Champagne, Benoît, Botek, Edith, Morita, Yasushi, Nakasuji, Kazuhiro, Yamaguchi, Kizashi
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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