高等学校化学学报 ›› 1985, Vol. 6 ›› Issue (11): 989.

• 研究论文 • 上一篇    下一篇

芳杂环化合物的质谱及其量子化学计算

房耀仁1, 赖柱根2, 梁德声2, 卢凤才2   

  1. 1. 北京林学院;
    2. 中国科学院化学研究所
  • 收稿日期:1984-07-30 出版日期:1985-11-24 发布日期:1985-11-24

The Mass Spectra of Heterocyclic Conjugated Componds and Their Quantum Chemical Calculations

Fang Yaoren1, Lai Zhugen2, Liang Desheng2, Lu Fengcai2   

  1. 1. Laboratory of Organic Chemistry, Beijing College of Forestry, Beijing;
    2. Institute of Chemistry, Academia Sinica, Beijing
  • Received:1984-07-30 Online:1985-11-24 Published:1985-11-24

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。

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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