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Prediction of carbon-hydrogen bond dissociation energies for polycyclic aromatic hydrocarbons of arbitrary size

✍ Scribed by Stein, Stephen E.; Brown, R. L.


Book ID
115519682
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
687 KB
Volume
113
Category
Article
ISSN
0002-7863

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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.