Formation Enthalpies of C₃ and C₄ Brominated Hydrocarbons: Bringing Together Classical Thermodynamics, Modern Mass Spectrometry, and High-Level Ab Initio Calculations.

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 Δ_fH_m^° values recommended by the Committee on Data of the International Science C

SUBMITTER: Paulechka E 

PROVIDER: S-EPMC11450973 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature