Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom

Kazuki Kubota, Hideaki Takahashi, Hitoshi Fukui, Sean Bonness, Kyohei Yoneda, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Masayoshi Nakano

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Abstract

We investigate a singlet diradical molecule (2-borapropane-1,3-diyl) involving a B atom in an electron donor solvent, i.e., water, from the viewpoint of controlling the (hyper)polarizability through tuning the diradical character. The quantum chemical calculations for a model system reveal that a donation from the O lone pair electrons of a water molecule to the vacant p orbital of the B atom increases the diradical character, leading to a large variation in the (hyper)polarizability of the B-containing compound. The effect of the bulk solvent determined within the PCM scheme is also shown to increase the degree of enhancement of the second hyperpolarizability in the intermediate diradical regime of the B-containing compound.

Original languageEnglish
Pages (from-to)309-314
Number of pages6
JournalChemical Physics Letters
Volume477
Issue number4-6
DOIs
Publication statusPublished - 6 Aug 2009

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    Kubota, K., Takahashi, H., Fukui, H., Bonness, S., Yoneda, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., & Nakano, M. (2009). Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom. Chemical Physics Letters, 477(4-6), 309-314. https://doi.org/10.1016/j.cplett.2009.07.022