Paulechka, E.
and Kazakov, A.
(2024),
Evaluation of Formation Enthalpies of C3 and C4 Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass-Spectroscopy, and High-Level Ab Initio Calculations, Journal of Physical Chemistry A, [online], https://doi.org/10.1021/acs.jpca.3c04937, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=936644
(Accessed October 19, 2024)
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Evaluation of Formation Enthalpies of C3 and C4 Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass-Spectroscopy, and High-Level Ab Initio Calculations
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Abstract
The enthalpies of formation of brominated C3–C4 hydrocarbons were critically evaluated using experimental data sources ranging from classical thermodynamics methods to modern high-precision mass spectrometry and reported in a time span of a century. The experimental data were used in conjunction with the results of modern high-level ab initio calculations. To facilitate quantitative analysis, a recently developed local coupled cluster-based computational protocol was extended to organic compounds containing univalent Br. Several erroneous data sources were identified in a course of the study. Possible reasons for the inconsistency between the ΔfHm° values recommended by the Committee on Data of the International Science Council (CODATA) and Active Thermochemical Tables for HBr in the gas and aqueous solution were discussed. The most up-to-date recommendations based on the comprehensive analysis of collected information are provided for 23 brominated hydrocarbons. For several compounds under consideration, the recommended values were previously lacking, while improved values and uncertainties were obtained for those with existing recommendations.Citation
Journal of Physical Chemistry A
Volume
128
Pub Type
Journals
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Created February 7, 2024, Updated September 9, 2024