Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids
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Date
2015
Journal Title
Journal ISSN
Volume Title
Publisher
Lviv Polytechnic Publishing House
Abstract
Optimal-geometric structures of molecules was calculated with semi-empirical quantum-chemical methods. The heat of formation (ΔHf), the heat of reaction (ΔHex) was found. Numerical values of ΔHf was calculated theoretically is satisfactorily coincide with the data obtained experimentally.
Description
Keywords
heat of formation, oxidation, isoquinoline, hinaldyne, N-oxides, peroxydecanoid acid, structure of molecules
Citation
Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids / Ivanna Zvir,Volodymur Dutka, Natalia Matsyuk, Mariya Matsyuk, Gаlyna Zastavska,
Yaroslav Kovalskyi // Litteris et Artibus : proceedings of the 5th International youth science forum, November 26–28, 2015, Lviv, Ukraine / Lviv Polytechnic National University. – Lviv : Lviv Polytechnic Publishing House, 2015. – P. 392–393. – Bibliography: 6 titles.