| 脂肪胺气相碱性的从头计算和密度泛函研究 |
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| 引用本文： | 曾荣英,邝代治,唐文清,冯泳兰,陈志敏.脂肪胺气相碱性的从头计算和密度泛函研究[J].衡阳师范学院学报,2007,28(6):78-83. |
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| 作者姓名： | 曾荣英 邝代治 唐文清 冯泳兰 陈志敏 |
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| 作者单位： | 衡阳师范学院,化学与材料科学系,湖南,衡阳,421008 |
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| 基金项目： | Natural Science Foundation of the Hunan Province(05JJ40015)Supportecl by the construct program of the key discipline in Hunan province |
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| 摘 要： | 用HF和B3LYP方法计算了十八种脂肪胺的气相碱性,所得结果与实验值在次序上一致,讨论了这些化合物的气相碱性与分子中的电荷分布及电离势、质子亲合能的关系。
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| 关 键 词： | 从头计算 密度泛函 脂肪胺 气相碱性 电荷分布 电离势 质子亲合势 |
| 文章编号： | 1673-0313（2007）06-0078-06 |
| 收稿时间： | 2007-05-15 |
| 修稿时间： | 2007年5月15日 |
Ab Initio HF and B3LYP Calculation on Gas-Phase Alkalescence of Fatty Amines |
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| ZENG Rong-ying,KUANG Dai-zhi,TANG Wen-qing,FENG Yong-lan,CHEN Zhi-min.Ab Initio HF and B3LYP Calculation on Gas-Phase Alkalescence of Fatty Amines[J].journal of Hengyang Normal University,2007,28(6):78-83. |
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| Authors: | ZENG Rong-ying KUANG Dai-zhi TANG Wen-qing FENG Yong-lan CHEN Zhi-min |
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| Institution: | Department of Chemistry and Materials Science, Hengyang Normal University, Hengyang Hunan 421008, China |
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| Abstract: | The gas-phase basicities of the fatty amines can be measured by their proton affinities.In this paper,the gas-phase alkalescence of about eighteen compounds are calculated by the methods of HF and B3LYP,the calculation results are agreed with the experimental values.The gas-phase alkalescence of these compounds are as follows:a.MeNH2< EtNH2< PrNH2< n-BuNH2< n-PentylNH2< n-HexylNH2;b.Me2NH< Et2NH< Pr2NH< n-Bu2NH< n-Pentyl2NH< n-Hexyl2NH;c.Me3N< Et3N< Pr3N< n-Bu3N< n-Pentyl3N< n-Hexyl3N;d.Me3N> Me2NH> MeNH2,Et3N> Et2NH> EtNH2,Pr3N> Pr2NH >PrNH2,n-Bu3N> n-Bu2NH> n-BuNH2,n-Pentyl3N> n-Pentyl2NH> n-PentylNH2,n-Hexyl3N> n-Hexyl2NH> n-HexylNH2. |
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| Keywords: | Ab Initio B3LYP fatty amines Gas-Phase Alkalescence the charge distribution ionic potential proton affinities |
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