Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene

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	Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene; Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene
	C. H. Sun; D. Yao; G. Q. Lu; H. M. Cheng
	2007 ; 2007
发表期刊	Chemical Physics Letters ; Chemical Physics Letters
ISSN	0009-2614 ; 0009-2614
卷号	434 期号:1-3 页码:160-164
摘要	The standard heat of formation (Delta H-f degrees) of corannulene (C20H10) is calculated based on 40 hyperhomodesmotic reactions and compared with the existing experimental result. We found that: (1) the reliability of hyperhomodesmotic reactions depends on the construction scheme and the reference molecules; (2) both resonance energy and nonplanar strain energy should be considered during the construction of hyperhomodesmotic reactions. Two principles are proposed for the selection of reference molecules: (i) structurally similar to the object molecule; (ii) simple and small. Due to structural similarity, the above knowledge obtained from C20H10 is of great reference for polycyclic aromatic hydrocarbons and fullerenes. (c) 2006 Elsevier B.V. All rights reserved.; The standard heat of formation (Delta H-f degrees) of corannulene (C20H10) is calculated based on 40 hyperhomodesmotic reactions and compared with the existing experimental result. We found that: (1) the reliability of hyperhomodesmotic reactions depends on the construction scheme and the reference molecules; (2) both resonance energy and nonplanar strain energy should be considered during the construction of hyperhomodesmotic reactions. Two principles are proposed for the selection of reference molecules: (i) structurally similar to the object molecule; (ii) simple and small. Due to structural similarity, the above knowledge obtained from C20H10 is of great reference for polycyclic aromatic hydrocarbons and fullerenes. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	univ queensland, arc ctr funct nanomat, brisbane, qld 4072, australia. ne yucai sch, shenyang, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, gq (reprint author), univ queensland, arc ctr funct nanomat, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn ; univ queensland, arc ctr funct nanomat, brisbane, qld 4072, australia. ne yucai sch, shenyang, peoples r china. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, gq (reprint author), univ queensland, arc ctr funct nanomat, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn
关键词	Polycyclic Aromatic-hydrocarbons Polycyclic Aromatic-hydrocarbons Fullerenes Fullerenes Thermochemistry Thermochemistry Benzene Benzene Heats Heats
URL	查看原文 ; 查看原文
WOS记录号	WOS:000243820100031 ; WOS:000243820100031
引用统计	被引频次：7[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33820
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Sun,D. Yao,G. Q. Lu,et al. Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene, Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene[J]. Chemical Physics Letters, Chemical Physics Letters,2007, 2007,434, 434(1-3):160-164, 160-164.
APA	C. H. Sun,D. Yao,G. Q. Lu,&H. M. Cheng.(2007).Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene.Chemical Physics Letters,434(1-3),160-164.
MLA	C. H. Sun,et al."Effects of resonance energy and nonplanar strain energy on the reliability of hyperhomodesmotic reactions for corannulene".Chemical Physics Letters 434.1-3(2007):160-164.