A density functional study of the structures and energetics of CXBrO where X = H, Cl, and Br
- Purdue Univ., West Lafayette, IN (United States)
The release of bromine-containing organic compounds into the atmosphere has been suggested to be a source of atmospheric bromine which participates in ozone destruction cycles in the stratosphere. The geometries, vibrational spectra, and relative energetics of CXBrO have been examined using density functional theory. The results show interesting structural trends for the bromination of formaldehyde. The thermodynamically most stable species is found to be CClBrO, with an estimated heat of formation of {minus}38.2 kcal mol{sup {minus}1} at 298 K. The least stable CXBrO species is CBr{sub 2}O with a heat of formation of {minus}25.8 kcal mol{sup {minus}1} at 298 K. The heat of formation of CBr{sub 2}O is in excellent agreement with experiments which determine the value from third-law kinetic studies.
- OSTI ID:
- 332714
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 7 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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