| 三态不饱和三核钌羰基化合物的理论研究 |
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| 引用本文： | 彭彬,张洁,冯嘉耀,李前树. 三态不饱和三核钌羰基化合物的理论研究[J]. 分子科学学报, 2009, 25(3) |
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| 作者姓名： | 彭彬 张洁 冯嘉耀 李前树 |
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| 作者单位： | 1. 华南师范大学量子计算中心,广东,广州,510631
2. 潮州金山中学,广东,潮州,521000 |
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| 基金项目： | 国家自然科学基金，国家111计划 |
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| 摘 要： | 采用两种密度泛函方法和两种有效核势基组对中性不饱和三核钌羰基化合物Ru3(CO)n(n=11,10,9)的三态异构体进行理论计算,优化出8个稳定异构体.研究发现,三态异构体中带有多个非端羰基的异构体能量较低.对同一分子的三态异构体,所含非端羰基数目越多,则能量也越低.
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| 关 键 词： | 不饱和三核钌羰基化合物 密度泛函 羰基数目 |
Theoretical study of the triplet Ru_3(CO)_n(n=11,10,9) structures |
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| PENG Bin,ZHANG Jie,FENG Jia-yao,LI Qian-shu. Theoretical study of the triplet Ru_3(CO)_n(n=11,10,9) structures[J]. Journal of Molecular Science, 2009, 25(3) |
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| Authors: | PENG Bin ZHANG Jie FENG Jia-yao LI Qian-shu |
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| Affiliation: | PENG Bin1,ZHANG Jie2,FENG Jia-yao1,LI Qian-shu,1(1.Center for Computational Quantum Chemistry,South China Normal University,Guangzhou 510631,China,2.Jinshan High School,Chaozhou 521000,China) |
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| Abstract: | Eight triplet isomers of unsaturated trinuclear ruthenium carbonyls Ru3(CO)n(n=11,10,9) were predicted using two density functional theory methods combining two ECP basis sets.The isomers which have more bridging carbonyl groups were predicted to lie in energy lower than the isomers having more terminal carbonyl groups. |
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| Keywords: | unsaturated trinuclear ruthenium carbonyls DFT carbonyl groups |
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