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Calculation of heat of formation for tensile cyclic molecules in condensed phase using electrostatic potential and QSPR schemes
其他题名Calculation of heat of formation for tensile cyclic molecules in condensed phase using electrostatic potential and QSPR schemes
Shi LW(史良伟); Zhou JH(周俊红); Zhang T(张涛); Kang Q(康强); Chen MB(陈敏伯)
2008
发表期刊Chin. J. Chem.
ISSN1001-604X
卷号26期号:7页码:1181-1190
摘要PDDG/PM3 method was evaluated as a suitable semiempirical calculation for heat of formation of tensile cyclic organic molecules in gas phase and used in subsequent researches. In order to compute the heat of formation of these compounds in condensed phase, electrostatic potential scheme was per-formed to obtain the area of the Bader surface at B3LYP/6-311G** level. The root mean square (rms) of the calculated condensed phase heat of formation for 58 molecules from corresponding experimental values is 4.81 kcal/mol. Six QSPR schemes for predicting solid phase heat of formation of 38 model molecules with physically meaningful descriptors from genetic algorithm selection were established. These selected descriptors were recalculated by DFT B3LYP/6-311G** and MP2/6-311G** methods, which could then give similar and better results. The QSPR schemes adopted back-propagation neutral network (BPNN) and support vector machine (SVM) as analysis tools. It was suggested that selection of descriptors with strong physical significance in QSPR calculation should be important.
学科领域计算机化学与化学信息学
部门归属华东理工大学; 上海有机所
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收录类别SCI
语种英语
WOS记录号WOS:000258055000004
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/27711
专题上海有机化学研究所
通讯作者Chen MB(陈敏伯)
推荐引用方式
GB/T 7714
Shi LW,Zhou JH,Zhang T,et al. Calculation of heat of formation for tensile cyclic molecules in condensed phase using electrostatic potential and QSPR schemes[J]. Chin. J. Chem.,2008,26(7):1181-1190.
APA 史良伟,周俊红,张涛,康强,&陈敏伯.(2008).Calculation of heat of formation for tensile cyclic molecules in condensed phase using electrostatic potential and QSPR schemes.Chin. J. Chem.,26(7),1181-1190.
MLA 史良伟,et al."Calculation of heat of formation for tensile cyclic molecules in condensed phase using electrostatic potential and QSPR schemes".Chin. J. Chem. 26.7(2008):1181-1190.
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