An extensive ab initio study of the benzene-Pt and benzene-Pt Γ· complexes is presented. The benzene-Pt complex has been found to have a C s equilibrium structure with Pt bonded to one of the C-C bonds in a bridged position above the plane of benzene, while the cationic complex has a C6v structure. C
β¦ LIBER β¦
Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR Spectra
β Scribed by Yi, Hai-Bo; Lee, Han Myoung; Kim, Kwang S.
- Book ID
- 125901025
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 860 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1549-9618
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## Abstract The binding energies, geometries, and electronic structures of cationic ironο£Ώbenzene and ironο£Ώpyridine complexes have been studied by the two hybrid DFTβHF approaches __m__PW1PW91 and B3LYP, as well as the AQCC and MRβAQCC extension. The AQCC results confirm the experimental binding ene
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