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

高等学校化学研究 ›› 2012, Vol. 28 ›› Issue (2): 308-312 .

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

收稿日期:2011-03-25 修回日期:2011-08-08 出版日期:2012-03-25 发布日期:2012-03-08
通讯作者: QIU Yong-qing E-mail:qiuyq466@nenu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No.20873017) and the Natural Science Foundation of Jilin Province, China(No.20101154).

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).

摘要/Abstract

摘要： 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.

关键词: Polarizability, Second hyperpolarizability, Diradical character, Polarizable continuum model(PCM)

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]. 高等学校化学研究, 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)

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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