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Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index
Ya-xin Wu,Chen-zhong Cao*,Hua Yuan
Author NameAffiliationE-mail
Ya-xin Wu School of Chemistry and Chemical Engineering, Central South University, Changsha 410083,ChinaSchool of Chemistry and Chemical Engineering, Key Laboratory of Theoretical Chemistry and Molec-ular Simulation of Ministry of Education, Hunan University of Sci  
Chen-zhong Cao* School of Chemistry and Chemical Engineering, Key Laboratory of Theoretical Chemistry and Molec-ular Simulation of Ministry of Education, Hunan University of Science and Technology, and Hunan Provincial University Key Laboratory of QSAR/QSPR, Xiangtan 411 czcao@hnust.edu.cn 
Hua Yuan School of Chemistry and Chemical Engineering, Key Laboratory of Theoretical Chemistry and Molec-ular Simulation of Ministry of Education, Hunan University of Science and Technology, and Hunan Provincial University Key Laboratory of QSAR/QSPR, Xiangtan 411  
Abstract:
The interaction potential index IPI(X) of 16 kinds of substituents X (X=OH, SH, NH2, Br, Cl, I, NO2, CN, CHO, COOH, CH3, CH=CH2, C≡CH, Ph, COCH3, COOCH3) were proposed, which are derived from the experimental enthalpies of formation ΔfH?(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 ΔfH?(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 ΔfH?(g) for the RX.
Key words:  Interaction potential index, Substituent, Monosubstituted alkane, Enthalpy offormation, Polarizability effect index
FundProject:
用相互作用势指数估算单取代烷烃生成焓
武亚新,曹晨忠*,袁华
摘要:
基于直链烷烃生成焓的实验值提出16种取代基X(OH、SH、NH2、Br、Cl、I、NO2、CN、CHO、COOH、CH3、CH=CH2、C≡CH、Ph、COCH3、COOCH3)的相互作用势指数IPI(X). 用IPI(X)和极化效应指数建立模型,对单取代烷烃RX(包括含支链的化合物)的生成焓进行估算,所得回归方程有良好的相关性,该模型既考虑了基团R和X的贡献,又考虑了R与X相互作用的贡献. 并采用留一法对其稳定性和预测能力进行验证.
关键词:  相互作用势指数,取代基,单取代烷烃,生成焓,极化效应指数
DOI:10.1088/1674-0068/25/02/153-160
分类号: