Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index  

作　　者：Ya-xin Wu Chen-zhong Cao Hua Yuan 

机构地区：[1]School of Chemistry and Chemical Engineering,Central South University,Changsha 410083,China [2]School of Chemistry and Chemical Engineering,Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education,Hunan University of Science and Technology,and Hunan Provincial University Key Laboratory of QSAR/QSPR,Xiangtan 411201,China

出　　处：《Chinese Journal of Chemical Physics》2012年第2期153-160,I0003,共9页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.21072053 and No.20772028） and the Scientific Research Fund of Hunan Provincial Education Department （No.10K025 and No.09C386）.

摘　　要：The interaction potential index IPI（X） of 16 Br, C1, I, NO2, CN, CHO, COOH, CH3, CH： kinds of substituents X （X---OH, SH, NH2, ：CH2, C-CH, Ph, COCH3, COOCH3） were proposed, which are derived from the experimental enthalpies of formation △fHФ （g） values of monosubstituted straight-chain alkanes. Based on the IPI（X） and polarizability effect index, a simple and effective model was constructed to estimate the △fHФ （g） values of monosubstituted alkanes RX （including the branched derivatives）. The present model takes into account not only the contributions of the alkyl R and the substituent X, but also the contribution of the interaction between R and X. Its stability and prediction ability was confirmed by the results of leave-one-out method. Compared with previous reported studies, the obtained equation can be used to estimate enthalpies of formation for much more kinds of monosubstituted alkanes with less parameters. Thus, it is recommended for the calculation of the △fHФ（g） for the RX.

关 键 词：Interaction potential index SUBSTITUENT Monosubstituted alkane Enthalpy offormation Polarizability effect index 

分 类 号：O623.2[理学—有机化学] O561.5[理学—化学]