TY - JOUR
T1 - Electron donor solvent effects on the (hyper)polarizabilities of a singlet diradical molecule involving a boron atom
AU - Kubota, Kazuki
AU - Takahashi, Hideaki
AU - Fukui, Hitoshi
AU - Bonness, Sean
AU - Yoneda, Kyohei
AU - Kishi, Ryohei
AU - Kubo, Takashi
AU - Kamada, Kenji
AU - Ohta, Koji
AU - Champagne, Benoît
AU - Botek, Edith
AU - Nakano, Masayoshi
N1 - Funding Information:
This work is supported by Grant-in-Aid for Scientific Research on Priority Areas (Nos. 18031022, 18066010) from the Ministry of Education, Science, Sports and Culture of Japan, Grant-in-Aid for Scientific Research (Nos. 18350007, 20655003) from Japan Society for the Promotion of Science (JSPS), and the global COE (center of excellence) program ‘Global Education and Research Center for Bio-Environmental Chemistry’ of Osaka University. E.B. thanks the IUAP program No. P06-27 for her postdoctoral grants. B.C. thanks the Fund for Scientific Research (F.R.S.-FNRS) for his Research Director position.
PY - 2009/8/6
Y1 - 2009/8/6
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.07.022
DO - 10.1016/j.cplett.2009.07.022
M3 - Article
AN - SCOPUS:67651244904
SN - 0009-2614
VL - 477
SP - 309
EP - 314
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -