期刊论文

中文

电力科学与技术学报

1673-9140

2006

21

3

81-84

10.3969/j.issn.1673-9140.2006.03.020

湖南省教育科学“十五”规划资助项目（XJK03CG026）；

本校为第一机构

通过苯基取代直链型脂肪族羧酸化合物的空间构象和电子结构分析，α-苯基癸酸的羧基C-C单键能垒达791．9584kcal／mol，α-C—Ph单键旋转能垒达205．5113kcal／mol，α-苯基癸酸的α—C—C和α—C—Ph单键空间效应较大；苯基对羧酸化合物有吸电子作用；苯基对羧酸的离解能力变化随苯基与羧基的距离增加而减小，这种变化规律的位置在癸酸的奇数位比偶数位使羧基H的电荷密度减少明显，可形成2条趋一点的曲线；α-苯基癸酸的反应性比β-苯基癸酸的反应性好，β-苯基癸酸比γ-苯基癸酸反应性大，苯基癸酸比对应癸酸的化学反应活性大．

In this paper, the relationship between the structure and reactivity of phenylaliphatic acids is discussed via the stereo effect and electronic structure analysis of phenylaliphatic acids, respectively. In the α-phenylcapric acid, a potential energy plot for rotation about the α-C1-C2 bond is 791. 9584 kcal/ tool. the dissociation ability of the carboxylic acid is up to distance of phenyl and carboxyl to increase but reduc. The charge density of H atom weskening with distance down a chain. Som...