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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
【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.
【关键词】 锂、钠、镁的金属乙酰丙酮配合物；
核磁共振碳谱；
GIAO；
【Key words】 lithium, sodium and magnesium coordination compounds with acetylacetone； 13C NMR spectra； GAIO；
【Key words】 lithium, sodium and magnesium coordination compounds with acetylacetone； 13C NMR spectra； GAIO；
【基金】 国家自然科学基金重点资助项目(No.20134020-01);四川省教育厅重点科研项目(No.2003A086)。
- 【文献出处】 无机化学学报 ,Chinese Journal of Inorganic Chemistry , 编辑部邮箱 ,2005年08期
- 【分类号】O641.4
- 【被引频次】1
- 【下载频次】245