期刊论文

Structure and Reactivity of Nitrile Grouping Aliphatic Acids

中文

湖南城市学院学报(自然科学版)

1672-7304

2006

15

1

47-49

10.3969/j.issn.1672-7304.2006.01.016

本校为第一机构

为了引导和构建结构决定性质教学思想,对腈基取代直链型脂肪族羧酸化合物的空间构象和电子结构进行了分析,结果表明α-腈基癸酸羧基C1-C2单键旋转构象能量能垒17.4758kJ/mol;腈基使碳原子电荷密度减少,腈基取代使酸性加强,羧基H原子电荷ρ与n的关系遵从ρ = 0.449-0.006ln(n)(2≤n≤10)规律,腈基取代位置n-C原子与羧基碳电荷遵从ρ = 0.716+0.123/n(2≤n≤10)关系;腈基取代酸(HA)的体系能随与羧基的距离n增加次降低,遵从E= -631.492-0.007ln(n)(2≤n≤10)规律.

In this paper, the relationship between structure and reactivity of nitrile grouping aliphatic acids have been discussed by means of the stereo effect and electronic structure analysis of nitrile grouping aliphatic acids, respectively. In the a-nitrile grouping capric acid, a potential energy plot for rotation about the α-C1-C2 bond is 17.4758 kJ/mol. The charge density（p） of H atom weakening with distance down a chain, p = 0.716＋0.123/n（2≤n≤10）. The relationship between energy and a chain In（n） of nitrile acids is linear, E= -631.492...