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A Novel Control Scheme of Second Hyperpolarizabilities for Azulene Derivatives
Nozomi Nakagawa, Ryohei Kishi, Masayoshi Nakano, Tomoshige Nitta, Takashi Kubo, Kazuhiro Nakasuji, Kenji Kamada, Koji Ohta and Kizashi Yamaguchi

We investigate the static second hyperpolarizabilities (π) of azulene derivatives by the ab initio molecular orbital and hybrid density functional theory calculations. It is found that the non-substituted molecule shows a large positive π, whereas the substitution of donor or acceptor group presents a drastic change in the magnitude of π depending on the diradical character. This feature can be used for a novel control scheme of π.

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