Ab initio molecular orbital theory and density functional theory calculations have been carried out on the reactions of the trifluoromethyl radical with the hydroxyl and the hydrogen radicals. These reactions are key reactions that underlie a new fire extinguishing mechanism of non-bromine-containin
Density functional theory study of radical hydrogen abstraction with hydrogen and hydroxyl radicals
β Scribed by Branko S. Jursic
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 393 KB
- Volume
- 256
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The reactions of HI with OH and NO3 have been studied in discharge-flow reactors coupled to EPR and mass spectrometry for analysis, The rate constants for the reactions HI+OH+H20 t I (1) and HI t NO3 +HNO, t I (2) were determined al 298 K: k,=(3.3+0.2)xlO-" and kz = (2.5f0.8) X 10 --IS cm3 molecule-
## Abstract The hydrogen bonds of 1:1 and 1:2 complexes formed between 4βpyridinemethanol and water have been investigated using a density functional theory (DFT) method and 6β311++GβοΈ βοΈ basis set, and three and eight stable geometries have been obtained for 1:1 and 1:2 complexes, respectively. Th