Journal of Computational Chemistry
Journal of Computational Chemistry
5 years ago

Revisiting the thermochemistry of chlorine fluorides

Revisiting the thermochemistry of chlorine fluorides
Hernán R. Sánchez
In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClFn, n = 1–7; Cl2F and Cl3F2) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides, the gold standard method of quantum chemistry (CCSD(T)) is not capable to predict enthalpy values nearing chemical accuracy if atomization scheme is used. This is underpinned by a thorough analysis of total atomization energy results and the inspection of multireference features of these compounds. Other thermodynamic quantities were also calculated at different temperatures. To complement the energetic description, elimination curves were studied through density functional theory as a computationally affordable alternative to highly correlated wave function-based methods. © 2017 Wiley Periodicals, Inc. Standard heats of formation of chlorine fluorides (ClFn, n = 1–7; Cl2F and Cl3F2) were calculated. The contributions of higher coupled cluster excitations to energy were found to be uncommonly large.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24838

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