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| 过渡金属羰基簇合物的键价计算和分析 | |
| 引用本文： | 吴育飞,吴建军,张星辰,阎江敏.过渡金属羰基簇合物的键价计算和分析[J].化学研究,2002,13(1):45-48. |
| 作者姓名： | 吴育飞 吴建军 张星辰 阎江敏 |
| 作者单位： | 1. 河北师范大学,化学系,河北,石家庄市050016 2. 石家庄师范专科学校,化学系,河北,石家庄市,050801 3. 石家庄第二十五中学,河北,石家庄市,050016 |
| 摘 要： | 本文运用原子簇化合物键价计算公式 ,对过渡金属羰基簇合物成键情况进行了分析 ,利用金属键轨道数 ,价非键轨道数和金属配体成键轨道数计算簇合物价轨道总数 .计算结果表明 :簇合物价轨道总数与金属键轨道数成线性关系 ,BT=9N -Bn.对于一般簇合物其价轨道总数与Lauher的EHMO计算结果 ,与唐敖庆的结构拓扑规则一致 ,对于反常的高核簇合物其价轨道总数与按化学式计算的 1/ 2VE相吻合 |
| 关 键 词： | 键价 金属键 价轨道总数 |
| 文章编号： | 1008-1011(2002)01-0045-04 |
| 修稿时间： | 2001年8月2日 |
Calculation and Analysis of Bond Valence of Transition Metallic Carbonyl Cluster Compounds |
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| WU Yu-fei ,WU Jian-jun ,ZHANG Xing-chen ,YAN Jiang-min.Calculation and Analysis of Bond Valence of Transition Metallic Carbonyl Cluster Compounds[J].Chemical Research,2002,13(1):45-48. | |
| Authors: | WU Yu-fei WU Jian-jun ZHANG Xing-chen YAN Jiang-min |
| Institution: | WU Yu-fei 1,WU Jian-jun 2,ZHANG Xing-chen 2,YAN Jiang-min 3 |
| Abstract: | The formation situation of the band for transition metallic carbonyl cluster compounds is analysed with the bond valence formula for atomic cluster compounds. The total of valence bonding MO is calculated by adding up the number of metal bonding MO, the number of nonbonind MO and the metalligand bonding. It turns out that the relation between the total of VBMO and the number of metal bonding MO is linear. The total of VBMO for the common transition metalic carbonyl cluster compounds is consistent with the results of Lauher's EHMO and Tangaoqing's structural rule. The total of VBMO for the rare multinuclear cluster compounds is in conformity with 1/2VE of cluster. |
| Keywords: | bond valence Metallic bond total of VBMO |
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