| 第一系列过渡元素羰基化合物的核磁共振碳谱的研究 |
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| 引用本文： | 廖显威,邓嘉莉,刘珊,吴学梅. 第一系列过渡元素羰基化合物的核磁共振碳谱的研究[J]. 四川师范大学学报(自然科学版), 2005, 28(6): 699-703 |
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| 作者姓名： | 廖显威 邓嘉莉 刘珊 吴学梅 |
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| 作者单位： | 四川师范大学,化学与材料科学学院,四川,成都,610066;四川师范大学,化学与材料科学学院,四川,成都,610066;四川师范大学,化学与材料科学学院,四川,成都,610066;四川师范大学,化学与材料科学学院,四川,成都,610066 |
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| 基金项目： | 四川省教育厅重点科研基金资助项目 |
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| 摘 要： | 用密度泛函B3LYP方法在6-31 G(d,p)水平下优化了三种第一系列过渡元素单核羰基化合物几何构型,进行了振动分析,并用GIAO方法在相同的基组水平上对它们的核磁共振碳谱进行了研究;同时,在B3LYP/6-31G(d,p)基组水平上对两种第一系列过渡元素双核羰基化合物进行了构型优化和振动分析,并在B3LYP/6-31 G(d,p)基组水平上进行核磁共振碳谱的计算.计算结果与实验结果吻合较好.
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| 关 键 词： | 第一系列过渡元素羰基化合物 核磁共振碳谱 GIAO |
| 文章编号： | 1001-8395（2005）06-0699-05 |
| 收稿时间： | 2004-10-11 |
| 修稿时间： | 2004-10-11 |
Theoretical Study on 13C NMR Spectra of Carbonyl Compounds of the First Series of Transition Elements |
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| LIAO Xian-wei,DENG Jia-li,LIU Shan,WU Xue-mei. Theoretical Study on 13C NMR Spectra of Carbonyl Compounds of the First Series of Transition Elements[J]. Journal of Sichuan Normal University(Natural Science), 2005, 28(6): 699-703 |
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| Authors: | LIAO Xian-wei DENG Jia-li LIU Shan WU Xue-mei |
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| Abstract: | In this paper,the geometric configurations of three mononucleus carbonyl compounds of the first series of transition elements were optimized and vibrational analyses were made by density functional theory B3LYP method at the level of 6-31 G(d,p).Their()~(13)C NMR spectra were calculated at the same basis set with GIAO method.In addition,the geometric configurations of two dinucleus carbonyl compounds of the first series of transition elements were optimized,vibrational analyses were performed and their()~(13)C NMR spectra were calculated.The results of calculation were essentially consistent with experimental values. |
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| Keywords: | Carbonyl compounds of the first series of transition elements ()~(13)C NMR spectra GIAO |
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