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Topological Research of Standard Entroplies of Alkanes
Mu Lailong,Feng Changjun
Author NameAffiliationE-mail
Mu Lailong Department of Chemistry, Xuzhou Normal University, Xuzhou 221009 mull@xznu.edu.cn 
Feng Changjun Department of Chemistry, Xuzhou Normal University, Xuzhou 221009  
Abstract:
According to the peak numbers of the nuclearmagnetic resonance and the Randic embranchment degree of the carbon atom, the carbon atom′s characteristic value is derived. A novel connectivity indexesm Y based on the adjacency matrix and the characteristic worth of the carbon atom is constructed. The zeroth-order connectivity indexes0Yamong the connectivity indexm Y are very easyto be calculated and have good discrimination between isomeric alkanes. The zeroth-order connectivity indexes0Yof 157 alkanes are calculated and correlated with the standard entropies of the alkanes, and the property iswell modeled (R=0.9985). It is concluded that the index0Ybearsgood structure selectivity and property relativity compared with Randic′s0χ and Ni Caihua′s topological information index which provids a valid method for predicting the standard entropies of alkanes.
Key words:  Connectivity index, Alkane, Standard entropies
FundProject:江苏省高校自然科学研究资助项目(02KJB150008).
链烷烃标准熵的拓扑研究
沐来龙*,冯长君
摘要:
根据核磁共振的峰数及Randic的碳原子支化度,提出了碳原子特征值.基于连接矩阵和碳原子特征值,建立新的连接指数 mY.其中的0阶连接性指数 0Y很容易计算,且对烷烃异构体有很强的区分能力.将157种气态链烷烃的标准熵与其 0Y相关联, R=0.9985, 属于优级模型.与Randic指数的 0χ及倪才华等提出的信息拓扑指数Ix、 IW比较, 0Y具有良好的性质相关性与结构选择性.
关键词:  连接性指数  链烷烃  标准熵
DOI:10.1088/1674-0068/16/3/197-202
分类号: