| 核自旋偶合常数的计算(Ⅱ)简单分子(离子)偶合常数2J的计算 |
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| 引用本文： | 杨文火. 核自旋偶合常数的计算(Ⅱ)简单分子(离子)偶合常数2J的计算[J]. 波谱学杂志, 1984, 1(2-3): 137-142 |
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| 作者姓名： | 杨文火 |
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| 作者单位： | 中国科学院福建物质结构研究所 |
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| 摘 要： | 本文把计算隔一个化学键的偶合常数1J的原理和方法推广到简单分子(离子)中隔两个化学键的偶合常数2J的计算。对10种氢化物和14种氟化物的计算结果表明,除了个别化合物的计算值与实验值相差较大外,一般都能较好地符合。
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| 收稿时间： | 1982-10-18 |
THE CALCULATION OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS (Ⅰ) THE CALCULATION OF DIRECTLY BONDED COUPLING CONSTANTS 1J IN SMALL MOLECULES (IONS) |
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| Yang Wenhuo. THE CALCULATION OF NUCLEAR SPIN-SPIN COUPLING CONSTANTS (Ⅰ) THE CALCULATION OF DIRECTLY BONDED COUPLING CONSTANTS 1J IN SMALL MOLECULES (IONS)[J]. Chinese Journal of Magnetic Resonance, 1984, 1(2-3): 137-142 |
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| Authors: | Yang Wenhuo |
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| Affiliation: | Fujian Institute of the Structure of M after, Academia Sinica |
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| Abstract: | The dependence of the directly bonded coupling constants 1J on some atomic and structural parameters (e.g. atomic order, electronegativity and length of bond etc.) has been investigated in small molecules (ions) It was found that there was a homologous series linear relationship between the proportional coefficient k of the calculated formula and the sum ∑Z' of the effective electronic number of individual atoms in molecules This relationship can be used to the estimation of coupling constants. The calculated result of 46 coupling constants in 34 compouds shows that there is a better agreement between the calculated and the experimental results only with few exceptions. |
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