Title
Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry
Date Issued
01 January 2017
Access level
metadata only access
Resource Type
journal article
Author(s)
Notario R.
Cuevas C.
Oliva J.
Saiz-Lopez A.
Consejo Superior de Investigaciones Científicas
Publisher(s)
Elsevier B.V.
Abstract
We report a study on the thermochemical properties of a wide variety of halogen-containing organic compounds with relevance on several atmospheric chemical processes, such as catalytic ozone destruction. In particular, we have computationally determined the standard molar enthalpies of formation, ΔfHm∘(g), and the carbon-halogen bond dissociation enthalpies, BDE, in the gas phase at 298.15 K. A reliable estimation of these thermodynamic magnitudes was deduced, using atomization and isodesmic reactions methodologies, from ab initio computational methods. The enthalpies of formation of the radicals formed through bond dissociations have also been computed.
Start page
36
End page
44
Volume
1099
Language
English
OCDE Knowledge area
Química
Scopus EID
2-s2.0-84994894095
Source
Computational and Theoretical Chemistry
ISSN of the container
2210271X
Sources of information: Directorio de Producción Científica Scopus