摘要
为了更好地揭示炔烃的各种物理化学性质与结构的关系,根据炔烃分子隐氢结构图的距离矩阵和邻接矩阵,构建了各炔烃的顶点度矩阵和距离加和矩阵,同时基于各炔烃的碳原子数目(N),提出一种新的拓扑指数Tx用于炔烃的热力学性质的研究.拓扑指数Tx具有良好的结构选择性,且物理意义明确,计算简单.同时计算了21种常见炔烃的拓扑指数Tx,并采用回归分析方法建立标准生成焓,标准摩尔熵,标准生成吉布斯自由能等物理化学性质的热力学模型.通过建立的回归方程预测了炔烃的标准生成焓,标准摩尔熵,标准生成吉布斯自由能的函数值,比较预测值与实验值,发现具有良好的线性关系.结果表明,拓扑指数Tx与炔烃的标准生成焓,标准熵,标准生成自由能均具有良好的相关性,建立的回归方程的相关系数分别为0.994,0.997和0.988,满足优级或良级标准.拓扑指数Tx是一种预测炔烃的热力学性质上的新方法.
To reveal the relationship between a variety of physicochemical properties and structures of alkyne, a new topological index Tx was proposed to research the thermodynamic functions of alkyne based on the distance matrix and the adjacent matrix and the number of carbon atoms. It was found that T~ has a good structure selectivity to these alkyne and has some advantages such as the simple formula and definite physical meaning . The topological indexes T~ of 21 kinds of alkyne were calculated. Topological index Tx regression analyses were carried out to build the quantitative structure-activity relationship models between properties of alkyne including standard enthalpy of formation, standard molar entropy, and standard Gibbs energy formation. The thermodynamic properties of alkyne were predicted by regression equation. A linear relationship between experimental values and calculated values were compared. The results show that the Tx has good correlation relationship with standard enthalpy of formation, standard molar entropy, and standard Gibbs energy formation; their related coefficient differences are 0. 994, 0. 997 and 0. 988, meeting the standards of good or excellent. The topological index Tx is a new method to predict the thermodynamic properties of alkyne.
出处
《武汉工程大学学报》
CAS
2013年第6期35-39,共5页
Journal of Wuhan Institute of Technology
关键词
拓扑指数
炔烃的热力学函数
定量构效关系
topological index
the thermodynamic functions of alkyne
quantitative structure-activity relationship
