摘要
由成键原子的轨道电负性 χp 定义键校正参数Sj,Sj 反映了边j的不同成键情况 根据直接与边i相邻的化学键的数目及其键校正参数Sj,定义了边i的边价fi.基于邻接矩阵与边价 (fi)定义边价连接性指数(mF) ,其中的0 F、1F及端基数 (N)与 16 3种链烃 (烷烃、单烯烃、双烯烃及炔烃等 )、 72种脂肪族醛酮的沸点(Tb)关联 ,得到良好的数学模型 .模型经Jackknife法检验具有总体稳健性 .可以预示 ,该指数将在定量构效关系研究中成为重要参数 .
A parameter of revised bond intensity ( S j ) is defined,which reflects chemical bond specificity of edge i .According to the number of chemical bonds bordering with edge i and their S j ,edge valence is defined.On the basis of adjacency matric and edge valence ( f i ), a novel connectivity index ( mF ) is developed. Among m F , 1 F shows good structural selectivity for alkanes,alkenes,alkynes,dienes,aliphatic aldehydes and alkanones. The 0 F , 1 F and N (the number of terminal groups)have good correlativity for boiling point( T b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore,the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index ( mF ) of edge valence is an important parameter in QSPR/QSAR studies.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2004年第4期531-540,共10页
CIESC Journal
基金
江苏省高校自然科学基金资助项目(No 0 2KJB15 0 0 0 8)
关键词
边价连接性指数
链烃
脂肪醛
脂肪酮
沸点
定量构效关系
connectivity index of edge valence,chain hydrocarbon,aliphatic aldehyde,aliphatic alkanone,boiling point,quantitative structure-property relationship
