化学学报 ›› 1991, Vol. 49 ›› Issue (7): 660-664. 上一篇    下一篇

研究论文

多硝基甲烷Mannich碱稳定性的理论研究

唐泽华;肖鹤鸣   

  1. 华东工学院化学系
  • 发布日期:1991-07-15

Theoretical studies on stability of the mannich bases from polynitromethanes

TANG ZEHUA;XIAO HEMING   

  • Published:1991-07-15

用MNDO SCF-MO方法全优化了系列多硝基甲烷Mannich碱的几何构型, 计算了它们的电子结构。在胺、醛组分相同时, 标题物>N-CH2-Y的特征键CH2-Y的键级随酸组分亲核性的增强而增大。该CH2-Y键级较小是造成Mannich碱在溶液中不稳定的重要原因。C-NO2键的键级在分子中较小, 可能是热或光解等受激分解的引发键, 从电子结构特征上阐明了以硝仿为酸组分的Mannich碱稳定性较差的原因。

关键词: 稳定性, 甲烷 P, 曼尼希碱, 电子结构, 硝基烃, 前沿轨道理论

Geometric and electronic structures of the title compounds, e.g., HOCH2CH2NHCH2CHn(NO2)3-n (n = 0, 1, 2), were calculated by the MNDO and CNDO/2 methods. The order of the C-X bond (X is the nitromethyl moiety) increases with increasing nucleophilicity of the acid component. The smallest bond orders are those of the C-NO2 bonds.

Key words: STABILITY, METHANE P, MANNICH BASE, ELECTRONIC STRUCTURE, NITRO HYDROCARBON, FRONTIER ORBITAL THEORY

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