Homolytic bond dissociation energies for C-H bonds adjacent to sulfur and aromatic moieties: The effects of substituents of C-H bond strengths of the benzylic positions in coal model compounds

Conference · Wed Sep 01 04:00:00 EDT 1993

OSTI ID:10108188

Alnajjar, M S; Franz, J A ^[1]; Gleicher, G J; Truksa, S ^[2]; Bordwell, F; Zhang, Xian-Man ^[3]

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1. Pacific Northwest Lab., Richland, WA (United States)
2. Oregon State Univ., Corvallis, OR (United States). Dept. of Chemistry
3. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry

Sulfur-containing compounds are precursors for thiyl radicals at coal liquefaction temperatures due to the weakness of The and S-S bonds. Thiyl radicals play important roles in hydrogen atom shuttling between benzylic positions and catalyze the cleavage and the formation of strong C-C bonds. Although many reactions of thiyl and other sulfur-containing radicals are qualitatively understood, the homolytic bond dissociation energies (EDE`s) and the thermochemistry associated with many key high molecular weight hydrocarbon and sulfur-containing organic structures important to coal is lacking because they are inappropriate for gas-phase techniques. The measurement of BDE`s has been proven to be difficult even in the simplest of molecules.

• Research Organization: Pacific Northwest Lab., Richland, WA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 10108188
• Report Number(s): PNL-SA--22666; CONF-930904--15; ON: DE94004315
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
BINDING ENERGY
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
CHEMICAL BONDS
CLEAVAGE
COAL
RADICALS
STRUCTURAL MODELS