Identification and Chemistry of C 4 H 3 and C 4 H 5 Isomers in Fuel-Rich Flames
β Scribed by Hansen, Nils; Klippenstein, Stephen J.; Taatjes, Craig A.; Miller, James A.; Wang, Juan; Cool, Terrill A.; Yang, Bin; Yang, Rui; Wei, Lixia; Huang, Chaoqun; Wang, Jing; Qi, Fei; Law, Matthew E.; Westmoreland, Phillip R.
- Book ID
- 120930289
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 258 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
## Abstract Quantum Monte Carlo and a series of other ab initio as well as density functional theory calculations were performed for the enthalpy of formation of C~4~H~3~ and C~4~H~5~ radicals. The computed Ξ~f~H~298~^0^ values, in kcal/mol, are 126.0 for __n__βC~4~H~3~, 119.4 for __i__βC~4~H~3~, 8
Two new 1,2,3,5-dithiadiazoles, [4-(4Π-C 5 H 4 N)CN 2 S 2 ] (L 1 ) and [4-(3Π-C 5 H 4 N)CN 2 S 2 ] (L 2 ), with different pyridyl groups at the 4-position were prepared. As Lewis bases, the dithiadiazoles reacted with Lewis acids via their pyridyl groups to form acid-base adducts with retention of t