Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons

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	Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons
	C. H. Sun; G. Q. Lu; H. M. Cheng
	2006
发表期刊	Journal of Physical Chemistry B
ISSN	1520-6106
卷号	110 期号:10 页码:4563-4568
摘要	On the basis of HF/6-31G(d) optimized structures, the nonplanar distortions of 135 polycyclic aromatic hydrocarbons (PAHs) have been classified as splitting (S-) and arching (A-) distortions. Three bay structures are proposed as the structural origin of S-distortion. Due to the limitation of sample molecules, a set of universal motifs for molecules containing A-distortions is not available; however, a set of motifs and parameters are developed for the semiquantitative estimation of the nonplanar strain energies of PAHs containing the corannulene structure, and the differences between the E, values from quantum calculations and those from these estimations vary from -5.60 to 5.51 kcal/mol. The above results are fundamentally important for the understanding of nonplanar distortion of PAHs and fullerenes, and this method can also be employed to semiquantitatively estimate strain energies of such molecules containing hundreds of carbon atoms.
部门归属	univ queensland, sch engn, arc ctr funct nanomat, brisbane, qld 4072, australia. chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;lu, gq (reprint author), univ queensland, sch engn, arc ctr funct nanomat, brisbane, qld 4072, australia;maxlu@uq.edu.au cheng@imr.ac.cn
关键词	Orbital Axis Vector Carbon Bond Activation Molecules Fullerenes Complexes
URL	查看原文
WOS记录号	WOS:000236077600014
引用统计	被引频次：13[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/321006/34469
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Sun,G. Q. Lu,H. M. Cheng. Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons[J]. Journal of Physical Chemistry B,2006,110(10):4563-4568.
APA	C. H. Sun,G. Q. Lu,&H. M. Cheng.(2006).Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons.Journal of Physical Chemistry B,110(10),4563-4568.
MLA	C. H. Sun,et al."Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons".Journal of Physical Chemistry B 110.10(2006):4563-4568.