Open AccessMolecular structure, enthalpies of formation and dissociation energies of the O – N bond for a number of aliphatic nitrates and nitrites
Author(s) -
Д Л Егоров,
Г. М. Храпковский
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2052/1/012010
Subject(s) - standard enthalpy of formation , chemistry , homolysis , dissociation (chemistry) , bond dissociation energy , radical , standard enthalpy change of formation , computational chemistry , bond cleavage , thermodynamics , organic chemistry , catalysis , physics
The optimal conformations of nitrates and nitrites of aliphatic alcohols C 1 -C 4 , as well as radicals formed during homolytic cleavage of O-NO 2 and O-NO bonds were determined using the multistep (composite) method G4, as well as a large number of different density functional (DDF) methods and basis sets. The enthalpies of formation and dissociation energies of breaking bonds were calculated for the studied compounds. Comparison with the available experimental data shows that the best agreement with experiment is achieved when using the G4 method. In this case, the error in the enthalpies of formation does not exceed 1 kcal/mol. The paper also discusses the features of the influence of the molecular structure on the change in the series of enthalpies of formation and dissociation energies.