https://oldena.lpnu.ua/handle/ntb/39925
Title: | Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids |
Authors: | Zvir, Ivanna Dutka, Volodymur Matsyuk, Natalia Matsyuk, Mariya Zastavska, Gаlyna Kovalskyi, Yaroslav |
Affiliation: | Ivan Franko National University of Lviv |
Bibliographic description (Ukraine): | 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. |
Conference/Event: | Litteris et Artibus |
Issue Date: | 2015 |
Publisher: | Lviv Polytechnic Publishing House |
Country (code): | UA |
Place of the edition/event: | Lviv |
Keywords: | heat of formation oxidation isoquinoline hinaldyne N-oxides peroxydecanoid acid structure of molecules |
Number of pages: | 392-393 |
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. |
URI: | https://ena.lpnu.ua/handle/ntb/39925 |
References (International): | [1] O. M. Turovska, M. A. Turovskyi, Praktykum z kvantovoi khimii: navchalno-metodychnyi posibnyk [Workshop on Quantum Chemistry: Textbook]. Donetsk: DonNU, 2007. [2] M. E. Solovev, M. M. Solovev, Kompiuternaia khymyia [Computer chemistry]. M. : Solon. Press, 2005. [3] T. K. Klark, Kompiuternaia khymyia [Computer chemistry]. M. : Myr, 1990. [4] Stewart J. J. P. Program Package МОРАС2009 (http://www.openmopac.net). [5] Senda N. Program Package Winmostar (http://winmostar.com). [6] O. A. Osypov, Spravochnyk po dypolnyim momentam [Guide to the dipole moments]. M.: «Vyisshaia shkola», 1965. |
Content type: | Conference Abstract |
Appears in Collections: | Litteris et Artibus. – 2015 р. |
File | Description | Size | Format | |
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146-392-393.pdf | 93.67 kB | Adobe PDF | View/Open |
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