Effects of Electron Donor and Different Solvents on Polarizability and Second Hyperpolarizability of Diradical Complex Involving X(X=B, Al, Ga)

Chemical Research in Chinese Universities ›› 2012, Vol. 28 ›› Issue (2): 308-312 .

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Effects of Electron Donor and Different Solvents on Polarizability and Second Hyperpolarizability of Diradical Complex Involving X(X=B, Al, Ga)

LIU Hai-bo, QIU Yong-qing, YANG Guo-chun, LIU Chun-guang, SUN Shi-ling

Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China

Received:2011-03-25 Revised:2011-08-08 Online:2012-03-25 Published:2012-03-08
Supported by:
Supported by the National Natural Science Foundation of China(No.20873017) and the Natural Science Foundation of Jilin Province, China(No.20101154).

Abstract

Abstract: The polarizability(α) and second hyperpolarizability(γ) were systemically investigated for singlet diradical complex involving X(X=B, Al, Ga) atom. The results show that both the α and γ can be effectively tuned by varying the distance R(between compound A and a water molecule) and acceptor atom X. The lone pair of electrons from the O atom of the water molecule entered into the vacant p orbital of atom X, which increased the diradical character and led to the increase of the α and γ values. Furthermore, the polarizable continuum model(PCM) was used to test the effects of H₂O and CCl₄ solvents on the α and γ values. Both the α and γ values of the studied diradical complex 1a(1b, 1c) in H₂O and CCl₄ were uniformly enhanced. And the solvent effects of H₂O on either α or γ were larger than those of CCl₄.

Key words: Polarizability, Second hyperpolarizability, Diradical character, Polarizable continuum model(PCM)

LIU Hai-bo, QIU Yong-qing, YANG Guo-chun, LIU Chun-guang, SUN Shi-ling. Effects of Electron Donor and Different Solvents on Polarizability and Second Hyperpolarizability of Diradical Complex Involving X(X=B, Al, Ga)[J]. Chemical Research in Chinese Universities, 2012, 28(2): 308-312 .

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Effects of Electron Donor and Different Solvents on Polarizability and Second Hyperpolarizability of Diradical Complex Involving X(X=B, Al, Ga)

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