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

作　　者：LIU Hai-bo QIU Yong-qing YANG Guo-chun LIU Chun-guang SUN Shi-ling 

机构地区：[1]Institute of Functional Material Chemistry,Faculty of Chemistry,Northeast Normal University,Changchun 130024,P.R.China

出　　处：《Chemical Research in Chinese Universities》2012年第2期308-312,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No.20873017);the Natural Science Foundation of Jilin Province,China(No.20101154)

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.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） 

分 类 号：O624.42[理学—有机化学] TP212[理学—化学]