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茂金属配合物[(eat5-C5H4R)Mo(CO)3 ]2(R: SiMe3 ,Si2Me5)的电子结构研究
引用本文:邝代治,冯泳兰,许金生,王剑秋,张复兴,周秀中.茂金属配合物[(eat5-C5H4R)Mo(CO)3 ]2(R: SiMe3 ,Si2Me5)的电子结构研究[J].化学物理学报,2003,16(1):59-63.
作者姓名:邝代治  冯泳兰  许金生  王剑秋  张复兴  周秀中
作者单位:衡阳师范学院化学系 衡阳421008 (邝代治,冯泳兰,许金生,王剑秋,张复兴),南开大学化学系 天津300071(周秀中)
基金项目:湖南省自然科学基金 (0 0JJY2 0 10 ),湖南省教育厅重点 (0 0A0 0 4 )资助项目
摘    要:运用G98W ,采用Lanl2dz基组 ,对茂金属配合物 (eat5 C5H4R)Mo(CO) 3 ]2 (R :SiMe3 ,Si2 Me5)进行从头算研究 ,探讨配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律 ,以及一些前沿分子轨道的组成特征等 ,结果表明 ,标题配合物结构在能量上是稳定的 ,作为结构单元而存在 .

关 键 词:茂金属配合物  从头计算  电子结构
收稿时间:2002/3/12 0:00:00

Study on Electronic Structure of Metallocene[(eat5-C5 H4 R)Mo(CO)3 ]2 (R: SiMe3 ,Si2 Me5 )
Kuang Daizhi,Feng Yonglan,Xu Jinsheng,Wang Jianqiu,Zhang Fuxing and Zhou Xiuzhong.Study on Electronic Structure of Metallocene[(eat5-C5 H4 R)Mo(CO)3 ]2 (R: SiMe3 ,Si2 Me5 )[J].Chinese Journal of Chemical Physics,2003,16(1):59-63.
Authors:Kuang Daizhi  Feng Yonglan  Xu Jinsheng  Wang Jianqiu  Zhang Fuxing and Zhou Xiuzhong
Institution:Kuang Daizhi a**,Feng Yonglan a,Xu Jinsheng a,Wan g Jianqiu a,Zhang Fuxing a,Zhou Xiuzhong b
Abstract:Electronic structures and properties of metallocen e \( eat 5 C 5H 4R)Mo(CO) 3\] 2 (R: SiMe 3,Si 2Me 5) have been calcul ated by means of G98W package and taking Lanl2dz basis set. The stabilities of t he complexes, some frontier molecular orbital energies, the populations of the a tomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated.The results show that the str ucture units of the title complexes are energetically stable and they may exist as building blocks.Some results obtained may be useful as references for the syn thesis of metallocene complexes and the analysis of the molecular assembly. 2 (R: SiMe 3,Si 2Me 5) have been calcul ated by means of G98W package and taking Lanl2dz basis set. The stabilities of t he complexes, some frontier molecular orbital energies, the populations of the a tomic net charges in these complexes and the composition characteristics of some frontier mlecular orbitals have been investigated.The results show that the str ucture units of the title complexes are energetically stable and they may exist as building blocks.Some results obtained may be useful as references for the syn thesis of metallocene complexes and the analysis of the molecular assembly. WT5HZ
Keywords:Metallocene    ab initio    Electronic structure
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