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引用
期刊论文
Theoretical Investigation on Structures and Second-order Nonlinear Optical Properties of (Thiophene) Manganese Tricarbonyl Cations
Chinese Chemical Letters Vol. 13, No.1, pp 45-48, 2002,-0001,():
The structures of several recently reported organometallic NLO chromophores, (thiophene) manganese tricarbonyl cations, were fully optimized at the DFT non-local (GGA) level. The calculated results show that the fragments 2-SC4H3CH=CHC6H4-R in these organometallic chromophores are not planar with dihedral angles of 42.2~59.8° between two aromatic rings, which are different from those of uncoordinated counterparts. Based on the DFT geometry optimization, the second-order nonlinear optical polarizabilities were calculated by using RPA method. The calculated results indicate that incorporation of Mn(CO)+ 3 unit with thiophene leads to a substantial increase in the second-order polarizability (β).
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