The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals
文献类型：期刊论文
| 作者 | Yu, ZH; Xuan, ZQ |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2000-03-01 |
| 卷号 | 21期号:3页码:421-426 |
| 关键词 | Conjugation Effect Morokuma Energy Partition Orbital Interaction Fragment Molecular Orbitals |
| ISSN号 | 0251-0790 |
| 英文摘要 | A procedure for separating out of pi, pi-like and sigma fragment molecular orbitals (FMO) was established, and it provides for cyclopentadiene a complete FMO basis set in which all FMOs have correct electron occupancies. Based on our new method, the Morokuma energy partition provides, in the framework of ab initio SCF-MO computation at the STO-3G level, the various pi and sigma energies associated with the inter- and intrafragment interactions, The pi-electronic delocalization is destabilization in cyclopentadiene, and its delocalized pi-system is also destabilized. In the case of benzene, its QMRE is stabilizing. However, it is the sigma-framework of benzene, rather than the pi-system itself, to be strongly stabilized, revealing the benzene is sigma aromatic, It should be emphasized that the sigma-pi space interactions, expressed in terms of the Coulomb J(sigma pi) and exchange K-sp integrals, have significant effects on the molecular behaviour. |
| 语种 | 英语 |
| WOS记录号 | WOS:000085910500023 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/76005]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Yu, ZH |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, ZH,Xuan, ZQ. The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2000,21(3):421-426. |
| APA | Yu, ZH,&Xuan, ZQ.(2000).The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,21(3),421-426. |
| MLA | Yu, ZH,et al."The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 21.3(2000):421-426. |
入库方式： OAI收割
来源：化学研究所
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