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- W2054012982 abstract "We have used HF/3-21G(*) geometry optimization to determine the relative energies, structures, symmetries, and nature of frontier orbitals for the seven isomeric [7.7.10x,y]ousenes in which two cationic tropyliumyl (C7H6+–) rings are substituted on the cage of the B10H102− anion. The x,y=(2,7) isomer is the most stable. Energetically the remaining fall into two groups: (1,10), (2,4), and (1,6) which differ from (2,7) by less than 2 kcal mol−1, and (2,6),(2,3), and (1,2) which differ by about 10 kcal mol−1. The lower stability of the latter group is attributed to repulsive interactions between substituent rings rather than electronic effects. Three ousenes (1,2), (1,10), and (2,3) have lower symmetry than expected for a simple disubstituted B10H102− cage as a result of steric effects. Examination of frontier orbitals demonstrates that all seven species should show charge transfer excitations from cage to both rings similar to that previously experimentally observed for the [7.102] hemiousenide ion." @default.
- W2054012982 created "2016-06-24" @default.
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- W2054012982 date "2003-07-01" @default.
- W2054012982 modified "2023-09-27" @default.
- W2054012982 title "Ionic organoboranes. Part 9. Ab initio molecular orbital study of energy, structure, and frontier orbitals of the isomeric [7.7.10x,y]ousenes" @default.
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- W2054012982 doi "https://doi.org/10.1016/s0022-2860(03)00288-6" @default.
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