| S_2N_2环夹心配合物的MO研究 |
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| 引用本文： | 田英,李建华,张桂玲,戴柏青.S_2N_2环夹心配合物的MO研究[J].分子科学学报,1999(1). |
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| 作者姓名： | 田英 李建华 张桂玲 戴柏青 |
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| 作者单位： | 哈尔滨师范大学化学系 |
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| 摘 要： | 根据ＭＡＤ－ＳＣＣ－ＥＨＭＯ法的计算结果，用衡量相对稳定性的三个指标：稳定化能、ＨＯＭＯ－ＬＵＭＯ能隙和重迭集居比较了无机环Ｓ２Ｎ２与有机环的夹心和半夹心配合物的相对稳定性，并用碎片分子轨道法讨论了Ｓ２Ｎ２环分子轨道与过渡金属ｄ轨道间的相互作用以及配合物的成键情况和电子结构．
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| 关 键 词： | S_2N_2环 夹心配合物 碎片分子轨道 |
Molecular Orbital Studies on Sandwich Complexes of S 2N 2 Rings |
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| Tian Ying,Li Jianhua,Zhang Guiling,Dai Baiqing.Molecular Orbital Studies on Sandwich Complexes of S 2N 2 Rings[J].Journal of Molecular Science,1999(1). |
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| Authors: | Tian Ying Li Jianhua Zhang Guiling Dai Baiqing |
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| Abstract: | Based on the MAD-SCC-EHMO calculated results, the relative stabilities of sandwich and chelate complexes of inorganic ring S 2N 2 and organic ring are compared by using stability indeces: stabilization energy, HOMO-LUMO gap and overlap population. Fragment Molecular Orbital approach is used for discussing the interactions between molecular orbitals of S 2N 2 ring and d orbitals of transition metal, and the electronic structures and bondings in these complexes are also discussed. |
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| Keywords: | S 2N 2 ring sandwich complex fragment molecular orbital |
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