摘要
基于分子结构的两种最基本的特性——原子间距离和原子的连接关系 ,提出了分子距离 -连接性矢量 ( MDC) ,以其表征化合物的分子结构 ,并对 2～ 9个碳原子饱和烷烃共 74个分子的两种重要的热力学函数 (原子化热和蒸发热 )进行了定量构效关系研究 ,结果表明新的距连矢量具有结构选择性高、性质相关性好的特点 。
Based on the two basic characteristics,the distance between atoms and the connectivity among atoms,a new molecular distance connectivity vector of alkanes is proposed to describe the molecular structure of compounds.Quantitative structure property relationship on two important thermodynamic properties,heat of atomization and heat of vaporization,of 74 alkanes from two to nine carbon atoms is proposed by multiple linear regression method.The result shows that the new molecular distance connectivity vector has both excellent structural selectivity and property relativity.Besides,it is easy to calculate this new molecular distance conectivity vector.
出处
《河北师范大学学报（自然科学版）》
CAS
2001年第1期70-73,共4页
Journal of Hebei Normal University：Natural Science
基金
国家教育部"春晖计划"项目基金
霍英东基金
重庆市教委98专项基金资助课题
