摘要
定义化学键特征值为iδj=|xi-xj|/(ni+nj)0.85,分子化学键电负性连接指数nmY=∑(iδ.jδ…)。用0Y、(10Y)0.5和(33Y)0.25回归计算了70个甲烷卤代物的标准生成焓和生成自由能;单参数相关系数为0.997 6和0.998 2,三参数相关系数为0.999 0和0.998 6。
The chemical bond characteristic value is defined as δij=｜xi-xj｜/（noi＋nj）^0.85.The molecular up bonding connectivity index is built as mnY=∑（δi·δj…）.The standard enthalpy and free energy of formation of 70 methane halides are calculated with ^0Y、（10Y）^0.5和（33Y）^0.25, and the corresponding correlation coefficients are 0. 997 6 and 0. 998 2 respectively for one parameter regression, and 0. 999 0 and 0. 998 6 respectively for three-parameter regression.
出处
《合肥工业大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第8期995-998,共4页
Journal of Hefei University of Technology：Natural Science
关键词
拓朴指数
键特征值
标准生成焓
标准生成自由能
topological index
bond characteristic value
standard enthalpy of formation
standard free energy of formation
