分子树拓扑指数与卤代烷标准熵的相关性研究

Correlation Studies Between Topological Indexof Molecular Tree and Standard Entropies for Haloalksnes

采用非隐氢图和原子熵价 (di)建构分子树拓扑指数 (mT)及其分支指数 :叶指数 (m′TX)和干指数 (mTc) .其中0 TX,1Tc 与 88种气态卤代烷标准熵 (Sθm)显著相关 ,其复相关系数R为 0 9877,明显优于Kier的0 xv,1xv(其R仅为 0 75 97) .

A novel topological index( mT )of molecular tree based on the atomic entropy value( d i )and molecular structure formula is derived in this paper,and decomposed into leaf index( m′ T X )and trunk index( mT c ). The 0T x and 1T c are highly correlated (its R =0.987?7)with the standard entropies of 88 haloalkanes. This correlativity is better than that of Kier′s 0x v and 1x v (its R is only equal to 0 759?7).