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Shabbir Muhammad, Takuya Minami, Hitoshi Fukui, Kyohei Yoneda, Shu Minamide, Ryohei Kishi, Yasuteru Shigeta and Masayoshi Nakano Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24032

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A comparative study of the effect of diradical character on third-order NLO polarizabilities (γzzzz) of open-shell acenes versus closed-shell phenylene counterparts has been performed using the LC-UBLYP method. The γzzzz values of acenes with intermediate diradical characters are larger than those of closed-shell phenylenes, which are attributed to the open-shell singlet configurations of linear/cyclic acenes. A relationship among the architectures, diradical characters and γzzzz values of different acenes and phenylenes has been revealed.

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