Citation: Ying LIU, Yu Hong GENG, Yong Jun LIU, Cheng Bu LIU. Theoretical Investigation on Structures and Second-order Nonlinear Optical Properties of (Thiophene) Manganese Tricarbonyl Cations[J]. Chinese Chemical Letters, ;2002, 13(1): 45-48. shu

Theoretical Investigation on Structures and Second-order Nonlinear Optical Properties of (Thiophene) Manganese Tricarbonyl Cations

1.
Department of Chemistry, Qufu Normal University, Qufu 273165;
2.
Department of Chemistry, Binzhou Teacher's Technical College, Binzhou 255604;
3.
Institute of Theoretical Chemistry, Shandong University, Jinan 250100

Received Date: 22 May 2001

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 asubstantial increase in the second-order polarizability (β).
- Organometallic chromophore,
- nonlinear optical properties,
- DFT method,
- ZINDO,
- (thiophene) manganese tricarbonyl cation
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