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.
基金
Supported by the National Natural Science Foundation of China(No.20873017)
the Natural Science Foundation of Jilin Province,China(No.20101154)