摘要
定义碳原子特征值为 :ti=1 +∑hij.在邻接矩阵基础上 ,由ti 建构新的拓扑指数1H和0 Y .它们与 85种气态链烷烃的标准生成焓、标准熵、标准生成自由能的线性方程如下 :-ΔfH —(g) =6 4.6 2 +6 0 .741H +3.5 5 0 Y , R =0 .9944S —(g) =1 6 6 .71 +2 1 .771H +1 5 .5 1 0 Y ,R =0 .9993ΔfG —(g) =-4 9.2 3+2 2 .6 6 1H +1 .840 Y ,R =0 .9887计算值与实验值非常吻合 .结果表明1H、0 Y具有良好的结构选择性和相关能力 .
Two novel topological indices(\%\+1H,\+0Y)\% based on the adjacency matrix and atomic characteristic value (\%t\-i\%=1+∑\%h\-\{ij\}\%) were derived in this paper. The thermodynamic properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for 85 gaseous alkanes were correlated with \%\+1H\% and \%\+0Y\%. Their linear regression equations were set up by the least square method:\;-Δ\%fH\%\+\{\(D—\)\}\-\{(g)\}=64.62+60.74\%\+1H+3.55\+0Y\%,\ R=0.994 4\;\%S\%\+\{\(D—\)\}\-\{(g)\}=166.71+21.77\+1\%H\%+15.51\+0\%Y\%,\%R\%=0.999 3\;Δ\%fG\%\+\{\(D—\)\}\-\{(g)\}=-49.23+22.66\+1\%H\%+1.84\+0\%Y\%,\%R\%=0.988 7 The calculated values were in excellent agreement with the experimental values. The results suggested that the proposed indices have good high correlation ability and structural selectivity.
出处
《沈阳化工学院学报》
2000年第3期194-198,共5页
Journal of Shenyang Institute of Chemical Technolgy
