Author/Authors :
Kubota، نويسنده , , Kazuki and Takahashi، نويسنده , , Hideaki and Fukui، نويسنده , , Hitoshi and Bonness، نويسنده , , Sean and Yoneda، نويسنده , , Kyohei and Kishi، نويسنده , , Ryohei and Kubo، نويسنده , , Takashi and Kamada، نويسنده , , Kenji and Ohta، نويسنده , , Koji and Champagne، نويسنده , , Benoît and Botek، نويسنده , , Edith and Nakano، نويسنده , , Masayoshi، نويسنده ,
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.
