| 芳杂环化合物的质谱及其量子化学计算 |
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| 引用本文： | 房耀仁,赖柱根,梁德声,卢凤才.芳杂环化合物的质谱及其量子化学计算[J].高等学校化学学报,1985,6(11):989. |
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| 作者姓名： | 房耀仁 赖柱根 梁德声 卢凤才 |
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| 作者单位： | 1. 北京林学院;
2. 中国科学院化学研究所 |
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| 摘 要： | 本文提出呋喃甲醛、二甲基呋喃,噻吩甲醛,毗咯甲醛和呋喃丙烯酸的质谱断裂速率决定步骤的机理,采用CNDO/2方法计算了这些化合物的分子离子及其碎片的各种量子化学参量,定量地解释了它们的质谱峰高,从芳碳环共轭体系推广到芳杂环共轭体系。
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| 收稿时间： | 1984-07-30 |
The Mass Spectra of Heterocyclic Conjugated Componds and Their Quantum Chemical Calculations |
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| Fang Yaoren,Lai Zhugen,Liang Desheng,Lu Fengcai.The Mass Spectra of Heterocyclic Conjugated Componds and Their Quantum Chemical Calculations[J].Chemical Research In Chinese Universities,1985,6(11):989. |
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| Authors: | Fang Yaoren Lai Zhugen Liang Desheng Lu Fengcai |
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| Institution: | 1. Laboratory of Organic Chemistry, Beijing College of Forestry, Beijing;
2. Institute of Chemistry, Academia Sinica, Beijing |
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| Abstract: | Amechanism of clevage-rate-determining-step in the mass spectra of furfurol, furylacrylic acid, dimethylfuran, thiophene-2-aldehyde, and pyrrole-2-aldehydc is proposed. Various quantum parameters of molecular ions together with their fra-ments of these compounds are calculated by CNDO/2 method. The peak-heights of the mass spectra can be quantitatively interpreted. This method may be extended to heterocyclic conjugated compounds. |
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