| 锂、钠、镁的乙酰丙酮配合物的核磁共振碳谱理论计算 |
| Theoretical Calculation of 13C NMR Spectra of Lithium, Sodium and Magnesium Coordination Compounds with Acetylacetone |
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| 摘要: |
| 关键词: 锂、钠、镁的金属乙酰丙酮配合物 核磁共振碳谱 GIAO |
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| Abstract: In this paper, the geometric configurations of lithium、sodium and magnesium coordination compounds with acetylacetone were optimized with density functional B3LYP method of quantum chemistry at the bigger basis sets 6-31++G(d, p), vibrational analyses were made and there were not imaginary frequencies. Their 13C NMR spectra were calculated at the same basis sets with GIAO method. The results of calculation are essentially consistent with experimental values. |
| Keywords: lithium, sodium and magnesium coordination compounds with acetylacetone 13C NMR spectra GAIO |
| 投稿时间：2004-12-01 修订日期：2005-03-31 |
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| 廖显威,邓嘉莉,赵颖,吴学梅,苏宇.锂、钠、镁的乙酰丙酮配合物的核磁共振碳谱理论计算[J].无机化学学报,2005,21(8):1199-1202. |
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