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 | |
| 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 |
| 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. |
入库方式： OAI收割
来源：金属研究所
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