Energies and isomerizations of (CH) sub 12 hydrocarbons
Journal Article
·
· Journal of the American Chemical Society; (USA)
- Tulane Univ., New Orleans, LA (USA)
- IBM E/S National Support Center, Dallas, TX (USA)
Energy-optimized geometries of 15 isomeric (CH){sub 12} hydrocarbons are presented. Geometries were optimized with ab initio restricted Hartree-Fock calculations with the split-valence 3-21G basis set. Energies were calculated at those geometries with the polarized 6-31G{sup *} basis. Compound 8 is suggested as the most stable isomer of the (CH){sub 12} family. Previously calculated energetics for isomerizations of benzene dimers and molecules related to truncated tetrahedrane are reexamined. Other possible isomerizations and some new (CH){sub 12} isomers are considered.
- OSTI ID:
- 6660676
- Journal Information:
- Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 112:12; ISSN 0002-7863; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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