Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs
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:1页码:218-221 |
| 关键词 | orbital axis vector molecular vibrations stability hydrocarbons |
| ISSN号 | 1520-6106 |
| 中文摘要 | Accurate strain energies due to nonplanar distortion of 114 isolated pentagon rule (IPR) fullerenes with 60-102 carbon atoms have been calculated based on B3LYP/6-31G(d) optimized structures. The calculated values of strain energy due to nonplanar distortion (E-np) are reproduced by three simple schemes based upon counts of 8, 16, and 30 distinct structural motifs composed of hexagons and pentagons. Using C-180 (I-h) and CN (I-h) (N is very large) as test molecules, the intrinsic limitations of the motif model based on six-membered rings (6-MRs) as the central unit have been discussed. On the basis of the relationship between the contributions of motifs to E-np and the number of five-membered rings (5-MRs) in motifs, we found that IPR fullerenes with dispersed 5-MRs present smaller nonplanar distortions. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34471]  |
| 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. Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs[J]. Journal of Physical Chemistry B,2006,110(1):218-221. |
| APA | C. H. Sun,G. Q. Lu,&H. M. Cheng.(2006).Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs.Journal of Physical Chemistry B,110(1),218-221. |
| MLA | C. H. Sun,et al."Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs".Journal of Physical Chemistry B 110.1(2006):218-221. |
入库方式： OAI收割
来源：金属研究所
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