DFT study on second-order nonlinear optical properties of the derivatives of 7-vertex cobalt–carborane metallocenyl

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 (C 5H 5)Co(C 2B 4H 6) and CH CH C 6H 4 NO 2, CH CH C 6H 4 NH 2. The results show: when H atom of (C 5H 5)Co(C 2B 4H 6) is substituted by CH CH C 6H 4 NO 2, the β tot values of isomers are all slightly smaller than that of ferrocene (Fc) derivative (Fc CH CH C 6H 4 NO 2). However, when H atom of (C 5H 5)Co(C 2B 4H 6) is substituted by CH CH C 6H 4 NH 2, the β tot values of isomers are close to that of ferrocene (Fc) derivative (Fc CH CH C 6H 4 NH 2). It indicates that (C 5H 5)Co(C 2B 4H 6) can be either a donator or an acceptor.