| Theoretical Investigation on Structures and Second—order Nonlinear Optical Properties of （Thiophene） Manganese Tricarbonyl Cations |
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| 引用本文： | Ying LIU,Yu Hong GENG,Yong Jun LIU,*,Cheng Bu LIU Department of Chemistry,Qufu Normal University,Qufu Department of Chemistry,Binzhou Teacher抯 Technical College,Binzhou Institute of Theoretical Chemistry,Shandong University.Theoretical Investigation on Structures and Second—order Nonlinear Optical Properties of （Thiophene） Manganese Tricarbonyl Cations[J].中国化学快报,2002,13(1):45-48. |
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| 作者姓名： | Ying LIU Yu Hong GENG Yong Jun LIU * Cheng Bu LIU |
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| 作者单位： | Ying LIU1，Yu Hong GENG2，Yong Jun LIU1，3*，Cheng Bu LIU3 1Department of Chemistry，Qufu Normal University，Qufu 273165 2Department of Chemistry，Binzhou Teacher抯 Technical College，Binzhou 255604 3Institute of Theoretical Chemistry，Shandong University |
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| 摘 要： | There is a growing interest in the study of organometallic nonlinear optical (NLO) mate-rials because of their potential applications in optical data storage, telecommunications and optical processing1. Now extensive research efforts are devoted to disclosing the structure-properties relationships, which are the basis for designing and producing novel materials2. Theoretical computing can play an important role in understanding the ori-gin of NLO response of such molecules. Incorporation o…
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| 关 键 词： | 结构 （噻吩）羰基镁阳离子 非线性光学性质 有机金属生色团 发色团 |
Theoretical Investigation on Structures and Second-order Nonlinear Optical Properties of (Thiophene) Manganese Tricarbonyl Cations |
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| 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. |
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| Authors: | Ying LIU Yu Hong GENG Yong Jun LIU Cheng Bu LIU |
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| Abstract: | The structures of several recently reported organometallic NLO chromophores, (thio-phene) 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 opti-mization, the second-order nonlinear optical polarizabilities were calculated by using RPA method. The calculated results indicate that incorporation of +3Mn(CO) unit with thiophene leads to a sub-stantial increase in the second-order polarizability (b). |
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| Keywords: | Organometallic chromophore nonlinear optical properties DFT method ZINDO (thio-phene) manganese tricarbonyl cation |
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