MODELS FOR π-π INTERACRIONS IN “MOLECULAR METALS” IONIZATION ENERGIES, ELECTRONIC STRUCTURE AND THROVGH-SPACE/THROUGH-BOND INTERACTIONS IN [2,2] PARACYCLOPHANE  

作　　者：Han Xing LIU (Anvanced Materials Research Institute, Wuhan University of Technology, Wuban, 430070)Chia Chung SUN(Institute of Theoretical Chemistry, Jilin University, Cbangchun, 130021) 

出　　处：《Chinese Chemical Letters》1994年第3期221-224,共4页中国化学快报（英文版）

摘　　要：The through-space and through-bond interactions of molecular orbitals in [2,2] paracyclophane are studied by the approved MS-X. method with overlapping atomic-sphere. The calculation results show the through-space interactions are exponential flareout with increasing of the distance of two orbitals, and.both through-space interactions and through-bond interactions are sizable but those two interactions oppose each other causing the net splitting to be small. Transition-state procedure was used to calculate ionization potentials, the results are in agreement with the PE-spectra.The through-space and through-bond interactions of molecular orbitals in [2,2] paracyclophane are studied by the approved MS-X. method with overlapping atomic-sphere. The calculation results show the through-space interactions are exponential flareout with increasing of the distance of two orbitals, and.both through-space interactions and through-bond interactions are sizable but those two interactions oppose each other causing the net splitting to be small. Transition-state procedure was used to calculate ionization potentials, the results are in agreement with the PE-spectra.

关 键 词：SPACE INTERACTIONS ELECTRONIC ENERGIES FOR AND INTERACroNS IONIZATION MODELS PARACYCLOPHANE 

分 类 号：O641.1[理学—物理化学]