摘要
由主量子数ni定义成键原子的特征值gi=mi(ni-1)+hi,并在邻接矩阵的基础上由gi建构主量子数拓扑指数nT及其逆指数nT’。其中,1T=∑(gi·gj)-0.5,1T’=∑(gi·gj)0.5。籍助多元线性回归技术,分别建立了气态烯烃的标准生成焓-△fHm(g)(?)、标准熵Sm(g)(?)、标准生成自由能△fGm(g)(?)与1T、1T’及碳原子最大支化度δmax的定量结构一性质关系模型。结果表明:该方法原理简单,方法实用,结果可靠,其预测值与实验值吻合良好。
The characteristic value gi of an atom is defined by principal quantum number. The topological index of principal quantum number （^nT） and its converse index （^nT＇） are constructed based on the gi. The regression models are established between thermodynamic properties of alkenes such as the standard enthalpies of formation, the standard entropies, the standard free energies of formation and ^1T,^1T＇ , δmax （the largest point valence of carbon atom）. Their linear correlation coefficients are 0. 999 1,0. 999 9 and 0. 996 8 respectively. The results show that the models have the advantage of principle simplicity, method practicality and result credibility. The calculated values are all in good agreement with the experimental data.
出处
《南京理工大学学报》
EI
CAS
CSCD
北大核心
2006年第5期630-633,共4页
Journal of Nanjing University of Science and Technology
基金
江苏省高校自然科学基金(05KJD150221)
关键词
主量子数拓扑指数
逆指数
烯烃
热力学性质
定量结构-性质相关
principal quantum number topological index
converse index
alkene
thermodynamic property
quantitative structure-property relationship
