| S2N2环桥连配合物的MO研究 |
| MO STUDIES OF S2N2 RING BRIDGED COMPLEXES |
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| 摘要: 本文根据MAD-SCC-EHMO法的计算结果，对典型硫氮环S2N2与过渡金属单啮和双啮桥连的配合物的电子结构和成键情况做了研究。用衡量相对稳定性的三个指标：稳定性能，HOMO-LUMO能隙和重迭布居比较了1∶2，1∶1和2∶1型配合物的稳定性，并用碎片分子轨道法分析了S2N2环的分子轨道与过渡金属d轨道间的相互作用。 |
| 关键词: S2N2配合物 稳定性 碎片分子轨道 |
| 基金项目: |
| Abstract: The electronic structures and bondings of minadenate and bidenate bridged complexes of typical sulfur-nitrogen ring S2N2 are studied based on the MAD-SCC-EHMO calculated results. Stability energy, HOMO-LUMO gap and overlap population are used for comparing the relative stabilities of 1∶2, 1∶1 and 2∶1 type sigma complexes. Fragment molecular orbital approach is also used to discuss the interactions between molecular orbitals of S2N2 rings and d orbitals of transition metals. |
| Keywords: S2N2 complex stability fragment molecular orbital |
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| 摘要点击次数: 1695 |
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| 李长云,班福强,邬冰,戴柏青.S2N2环桥连配合物的MO研究[J].无机化学学报,1997,13(1):48-52. |
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