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学科主题: 计算机化学与化学信息学
题名: 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
作者: Shi LW(史良伟) ; Zhou JH(周俊红) ; Zhang T(张涛) ; Kang Q(康强) ; Chen MB(陈敏伯)
通讯作者: 陈敏伯
刊名: Chin. J. Chem.
发表日期: 2008
卷: 26, 期:7, 页:1181-1190
收录类别: SCI
部门归属: 华东理工大学; 上海有机所
英文摘要: 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.
语种: 英语
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WOS记录号: WOS:000258055000004
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/27711
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
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.
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