Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes.
Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes.
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DOI：
10.1021/jp054823s
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发表时间：
2006-01
期刊：
影响因子：
--
通讯作者：
Chengyuan Sun;G. Lu;Hui M Cheng
中科院分区：
文献类型：
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作者：
Chengyuan Sun;G. Lu;Hui M Cheng
How can the accuracy of the calculated standard heats of formation DeltaHf0 of fullerenes be improved? How reliable are the values of DeltaHf0 calculated from hyperhomodesmotic reactions? This work is the first to address these questions. By comparing the results obtained from three hyperhomodesmotic reactions containing only fullerenes, it is illustrated that both the resonance contribution and the strain energy contribution should be considered in the construction of hyperhomodesmotic reactions. An attempt to construct such hyperhomodesmotic reactions for fullerenes has been carried out, and several new insights are indicated.
