CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Revisiting the thermochemistry of chlorine fluorides
Autor/es:
SÁNCHEZ, HERNÁN R.
Revista:
JOURNAL OF COMPUTATIONAL CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Año: 2017 vol. 38 p. 1930 - 1940
ISSN:
0192-8651
Resumen:
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.