Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes

被引：5

作者：

Sun, CH

Lu, GQ

Cheng, HM ^{[1
]}

机构：

[1] Univ Queensland, ARC Ctr Funct Nanomat, Sch Engn, Brisbane, Qld 4072, Australia

[2] Chinese Acad Sci, Met Res Inst, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 01期

关键词：

D O I：

10.1021/jp054823s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

How can the accuracy of the calculated standard heats of formation Delta H-f(0) of fullerenes be improved? How reliable are the values of Delta H-f(0) 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.

引用

页码：299 / 302

页数：4

共 19 条

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[2]

[Anonymous], 1995, Exploring Chemistry with Electronic Structure Methods

[3] STRUCTURAL MOTIFS AND THE STABILITY OF FULLERENES [J].