Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids
Електронний науковий архів Науково-технічної бібліотеки Національного університету "Львівська політехніка"
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Molecular modeling of the isoquinoline and hinaldyne reaction of oxidation by peroxyacids
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| Creator |
Zvir, Ivanna
Dutka, Volodymur Matsyuk, Natalia Matsyuk, Mariya Zastavska, Gаlyna Kovalskyi, Yaroslav |
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| Contributor |
Ivan Franko National University of Lviv
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| Subject |
heat of formation
oxidation isoquinoline hinaldyne N-oxides peroxydecanoid acid structure of molecules |
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| Description |
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.
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| Date |
2018-03-23T13:05:12Z
2018-03-23T13:05:12Z 2015 |
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| Type |
Conference Abstract
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| Identifier |
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.
http://ena.lp.edu.ua:8080/handle/ntb/39925 |
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| Language |
en
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| Relation |
[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.
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| Format |
392-393
application/pdf |
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| Coverage |
UA
Lviv |
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| Publisher |
Lviv Polytechnic Publishing House
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