中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons

文献类型:期刊论文

作者C. H. Sun ; G. Q. Lu ; H. M. Cheng
刊名Journal of Physical Chemistry B
出版日期2006
卷号110期号:10页码:4563-4568
关键词orbital axis vector carbon bond activation molecules fullerenes complexes
ISSN号1520-6106
中文摘要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.
原文出处://WOS:000236077600014
公开日期2012-04-14
源URL[http://ir.imr.ac.cn/handle/321006/34469]  
专题金属研究所_中国科学院金属研究所
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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.

入库方式: OAI收割

来源:金属研究所

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