ICCAS OpenIR
The destabilization of pi-electron delocalization in cyclopentadiene - A method of separating out of its pi, pi-like and sigma fragment molecular orbitals
Yu, ZH; Xuan, ZQ
2000-03-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume21Issue:3Pages:421-426
AbstractA 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.
KeywordConjugation Effect Morokuma Energy Partition Orbital Interaction Fragment Molecular Orbitals
Indexed BySCI
Language英语
WOS IDWOS:000085910500023
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76006
Collection中国科学院化学研究所
Corresponding AuthorYu, ZH
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Stable & Unstable Species, Beijing 100080, Peoples R China
Recommended Citation
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.
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