DETERMINATION OF THE HEAT OF FORMATION OF OXYGEN-CONTAINING RADICALS USING DENSITY-FUNCTIONAL THEORY

Authors
SICILIA E DIMAIO FP RUSSO N
Citation
E. Sicilia et al., DETERMINATION OF THE HEAT OF FORMATION OF OXYGEN-CONTAINING RADICALS USING DENSITY-FUNCTIONAL THEORY, Journal of molecular structure. Theochem, 116, 1994, pp. 13-16
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
116
Year of publication
1994
Pages
13 - 16
Database
ISI
SICI code
0166-1280(1994)116:<13:DOTHOF>2.0.ZU;2-S
Abstract
The heat of formation of the CH3O2 radical was determined using the LC GTO-NLSD method. The good agreement with experiment obtained for the m ethylperoxy radical and previously determined values for several oxyge n containing radicals indicates that the method is able correctly to r eproduce the heats of formation and can be considered a promising tool for the thermodynamic study of organic systems.