Quantum chemical calculations on the buckminsterfullerene (C60) system
β Scribed by G. Endredi; J. Ladik
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 719 KB
- Volume
- 300
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
## Abstract The electronic structure of __C__~60~ cages are examined by use of the INDO and INDO/CI methods. The calculated spectrum of Buckminsterfullerene has one allowed lowβlying band at 27,300 cm^β1^, to be compared with an experimental value of 25,900 cm^β1^. These calculations suggest that o
## Abstract Quantum chemical CNDO/2 calculations for the conformational preference of the side chain of thioridazine as a function of angle indicated the crystallographically determined structure gave the lowest energy. There is also a small region of conformational flexibility within the first 90Β°