Ya-xin Wu, Chen-zhong Cao, Hua Yuan. Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 153-160. doi: 10.1088/1674-0068/25/02/153-160
Citation: Ya-xin Wu, Chen-zhong Cao, Hua Yuan. Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 153-160. doi: 10.1088/1674-0068/25/02/153-160

Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index

doi: 10.1088/1674-0068/25/02/153-160
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.21072053 and No.20772028) and the Scientific Research Fund of Hu-nan Provincial Education Department (No.10K025 and No.09C386).
  • Received Date: 2011-11-14
  • 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.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1605) PDF downloads(1476) Cited by()

Proportional views
Related

Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index

doi: 10.1088/1674-0068/25/02/153-160
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.21072053 and No.20772028) and the Scientific Research Fund of Hu-nan Provincial Education Department (No.10K025 and No.09C386).

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.

Ya-xin Wu, Chen-zhong Cao, Hua Yuan. Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 153-160. doi: 10.1088/1674-0068/25/02/153-160
Citation: Ya-xin Wu, Chen-zhong Cao, Hua Yuan. Enthalpies Estimation of Formation of Monosubstituted Alkanes by Interaction Potential Index[J]. Chinese Journal of Chemical Physics , 2012, 25(2): 153-160. doi: 10.1088/1674-0068/25/02/153-160

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return