MOLECULAR MODELLING OF THE REACTIONS INVOLVING ALIPHATIC PEROXY ACIDS
Journal Title: Праці Наукового товариства ім. Шевченка - Year 2017, Vol 48, Issue
Abstract
Quantum chemical calculations were conducted for a number of aliphatic peroxy acids and corresponding carboxylic acids. Heat of formation (∆Hf°) of the investigated compounds, calculated by various semiempirical methods, are comport satisfactorily with thermo-chemical data. We observe linear dependence between ∆Hf° and the number of carbon atoms in the peroxy acids molecule (N) and in molecule of carboxylic acids. Offered linear equation linking the value ΔHf° with the number of carbon atoms in the molecule. Suggested equations allow defining the heat of formation for those peroxy acids and carboxylic acids that it is not have thermo-chemical data. We further calculate thermal effects of the decomposition reaction and hydrolysis reactions for aliphatic peroxy acids.
Authors and Affiliations
Volodymyr DUTKA, Natalia TKACHUK, Jaroslav KOVALSKYI
Keywords
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