高等学校化学学报 ›› 1990, Vol. 11 ›› Issue (7): 715-719.

• 研究论文 • 上一篇    下一篇

N-亚硝基二甲胺化学电离的量子化学研究

郭纯孝1, 孟庆波2, 刘淑莹2   

  1. 1. 吉林大学化学系;
    2. 中国科学院长春应用化学研究所
  • 收稿日期:1988-09-08 出版日期:1990-07-24 发布日期:1990-07-24
  • 通讯作者: 郭纯孝
  • 基金资助:

    国家自然科学基金

A Quantum Chemical Study of Chemical lonization of N-Nitrosodimethylamine (NDMA )

Guo Chunxiao1, Meng Qingbo2, Liu Shuying2   

  1. 1. Department of Chemistry, Jilin University, Changchun;
    2. Changchun Institute of Applied Chemistry, Academics Sinica, Changchun
  • Received:1988-09-08 Online:1990-07-24 Published:1990-07-24

摘要: 用质谱化学电离和量子化学方法研究了致癌物质N-亚硝基二甲胺(NDMA)的结构及性质,优化了化学电离质谱中主要离子的构型;探讨了NDMA的质子化合物的形成途径,经NDMA及其质子化合物的静电势计算,阐述了NDMA的可能致癌机理。

关键词: 化学电离质谱, 量子化学计算, N-亚硝基二甲胺

Abstract: In this paper the structure and properties of N-nitrosodimethylamine(NDMA) were studied by means of chemical ionization mass spectrometry(CIMS) and quantum chemical calculation. The protonated dimer ion of NDMAis observed and the geometries of the corresponding ions are optimized by using CNDO/2 method in the CIMS. The forming pathway and broken bond mechanism of protonated ions were explained theoretically. We have also analyzed the electrostatic potentials of NDMAand (NDMA)H+ as well as tried to explain the carcinogenic machanicm.

Key words: Chemical ionization mass spectrometry, Quantum Chemical calculation, N-nitrosodimethy-lamine(NDMA)