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Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

✍ Scribed by Hemelsoet, Karen; Speybroeck, Veronique Van; Waroquier, Michel

Book ID
126935047
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
687 KB
Volume
112
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

Hydrocarbon Bond Dissociation Enthalpies
Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics
✍ Veronique Van Speybroeck; Guy B. Marin; Michel Waroquier πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 358 KB

## Abstract Hydrocarbon‐bond dissociation enthalpies (BDE) at 298 K are calculated for a set of hydrocarbons. An efficient method for calculating the BDE values is derived on the basis of a comparative study with experimental data. The methods considered are based on density functional theory (DFT)