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Masayoshi Nakano, Ryohei Kishi, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda, Shu Minamide, Yudai Inoue, Taishi Yamada, Soichi Ito, Shabbir Muhammad, Yasuteru Shigeta, Takashi Kubo and Benoît Champagne Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes International Journal of Quantum Chemistry 113

Version of Record online: 23 FEB 2012 | DOI: 10.1002/qua.24035

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Third order non-linear optical properties of open-shell singlet systems are strongly correlated with their diradical characters. As such these properties can be controlled as a function of the diradical characters, a concept that it is referred to as “diradicalology”. In this work “diradicalology” is explored for a series of open-shell superpolyene systems, composed of acetylene-linked phenalenyl radicals.

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