Issue 13, 1995

Thermochemical and theoretical studies of some benzodiazines

Abstract

The standard molar enthalpies of formation of quinoxaline, quinazoline and phthalazine at 298.15 K in the gaseous state have been determined from the standard molar enthalpies of combustion of the crystalline solids and the respective enthalpies of sublimation: quinoxaline, 240.3 ± 3.3 kJ mol–1; quinazoline, 243.1 ± 2.7 kJ mol–1; phthalazine, 329.9 ± 3.3 kJ mol–1. Ab initio full geometry optimizations at the 3-21G and 6-31G* levels were also performed for these molecules. MP2/RHF/3-21G//3-21G energies were calculated for all isomers, and used to estimate their isodesmic resonance energies.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1995,91, 1907-1910

Thermochemical and theoretical studies of some benzodiazines

M. A. V. R. da Silva, M. A. R. Matos and V. M. F. Morais, J. Chem. Soc., Faraday Trans., 1995, 91, 1907 DOI: 10.1039/FT9959101907

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