DFT study on second-order nonlinear optical properties of the derivatives of 7-vertex cobalt–carborane metallocenyl |
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Authors: | Yong-Qing Qiu Xiao-Dong Liu Shi-Ling Sun Min Fan Zhong-Min Su Rong-Shun Wang |
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Affiliation: | aInstitute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, 5268 Renmin Street, Changchun, Jilin 130024, PR China |
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Abstract: | Density functional theory (DFT) B3LYP method was employed to calculate electron properties and the second-order nonlinear optical (NLO) responses of the derivatives which were formed by (C5H5)Co(C2B4H6) and CH CH C6H4 NO2, CH CH C6H4 NH2. The results show: when H atom of (C5H5)Co(C2B4H6) is substituted by CH CH C6H4 NO2, the βtot values of isomers are all slightly smaller than that of ferrocene (Fc) derivative (Fc CH CH C6H4 NO2). However, when H atom of (C5H5)Co(C2B4H6) is substituted by CH CH C6H4 NH2, the βtot values of isomers are close to that of ferrocene (Fc) derivative (Fc CH CH C6H4 NH2). It indicates that (C5H5)Co(C2B4H6) can be either a donator or an acceptor. |
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Keywords: | Second-order NLO 7-Vertex cobalt– carborane Density functional theory |
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