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Bond dissociation energies for substituted polycyclic aromatic hydrocarbons and their cations

✍ Scribed by Bauschlicher, Charles W.; Langhoff, S.R.


Book ID
120833991
Publisher
Taylor and Francis Group
Year
1999
Tongue
English
Weight
490 KB
Volume
96
Category
Article
ISSN
0026-8976

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CH Bond Dissociation Energies of Polycyc
✍ Fujiwara, Kenji; Harada, Akinori; Aihara, Jun-ichi πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 487 KB πŸ‘ 2 views

PM3 molecular orbital calculations were carried out to estimate CH bond dissociation energies of 13 polycyclic aromatic hydrocarbon (PAH) molecular cations. The dissociation energy of a CH bond turned out to be almost independent of the size of the molecular cation and the environment in the cation.