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
Related Articles
- EP ID EP325557
- DOI -
- Views 106
- Downloads 0
PROBLEMS OF STANDARDIZATION IMPLEMENTATION IN CLINICODIAGNOSTIC LABORATORIES OF UKRAINE
Introduction. Clinical informational content and analytical reliability determine the quality of laboratory tests, which is achieved by creating a system to guarantee quality through standardization. The lack o f standar...
THE INFLUENCE OF SURFACTANTS AND PH OF ENVIRONMENT ON THE ELECTRO-SURFACE PROPERTIES OF AQUEOUS SUSPENSION OF TITANIUM DIOXIDE
To regulate the electro-surface properties of aqueous suspensions of amphoteric oxides and their aggregative stability, changes in the pH of the medium and the addition of surfactants are often used. In this work, the ef...
EFFECTS OF STRESS ON BEHAVIOR AND SLEEP. CORTISOL: A STRESS HORMONE AND A WAKE HORMONE?
This review is dedicated to the role of cortisol in behavior and sleep grounded on evidence-based information that acute and chronic stress (in particular the stress-induced release of glucocorticoids), induce changes in...
some recent results of long-term investigations in the permanent sample plots of Ukrainian Research Institute of Forestry and Forest Melioration
The aim of this study is to characterize the long-term researches in permanent plots by researchers of institute and the ways of use the new results. Data from scientific publications of institute researchers are the sou...
SLEEP QUALITY AND ANXIETY LEVEL IN STUDENTS WITH HIGH ARTERIAL BLOOD PRESSURE
Introduction. It is known that the process of adaptation of students to new learning conditions is a long-term and complicated process that is demanding for the plasticity of the psyche and the functional reserves of the...