| Quantitative Structure—Activity Relationships in the Lithium and Sodium Affinities of n—Alkyl Fluorides |
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| 引用本文： | KeChunZHANG JianMiaoFAN 等. Quantitative Structure—Activity Relationships in the Lithium and Sodium Affinities of n—Alkyl Fluorides[J]. 中国化学快报, 2002, 13(1): 41-44 |
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| 作者姓名： | KeChunZHANG JianMiaoFAN 等 |
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| 作者单位： | DepartmentofChemistry,UniversityofScienceandTechnologyofChina,Hefei230026 |
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| 摘 要： | B3L YP/6-31 g(d,p)method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e.they correlate linearly with the quotient n/(n 1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be-153.3kJ/mol and -108.4kJ/mol,respectively.
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| 关 键 词： | 锂 钠 亲合力 定量结构 n－烷基氟 密度函数 |
Quantitative Structure-Activity Relationships in the Lithium and Sodium Affinities of n-Alkyl Fluorides |
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| Ke Chun ZHANG,Jian Miao FAN,Lei LIU,Qing Xiang GUO. Quantitative Structure-Activity Relationships in the Lithium and Sodium Affinities of n-Alkyl Fluorides[J]. Chinese Chemical Letters, 2002, 13(1): 41-44 |
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| Authors: | Ke Chun ZHANG Jian Miao FAN Lei LIU Qing Xiang GUO |
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| Abstract: | B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be 153.3 kJ/mol and 108.4 kJ/mol, respectively. |
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| Keywords: | Lithium affinity sodium affinity density functional theory ion attachment |
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