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An Experimental and Theoretical Study on Essential Oil of Aethionema sancakense: Characterization, Molecular Properties and RDG Analysis

Описание

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.3390/molecules27186129

Ключевые слова: aethionema sancakense, camphene, dft, heptanal, linoleic acid, α-humulene

Аннотация: This study aims to experimentally and theoretically examine the plant Aethionema sancakense, which was determined as a new species and whose essential oil and fatty acid compositions were characterized by GC/GC-MS technique. Linoleic acid (23.1%), α-humulene (19.8%), camphene (13.9%), and heptanal (9.7%) were found to be the major Показать полностьюessential oil components of A. sancakense aerial part structures. The quantum chemical calculations of these four molecules that are very important to this plant were performed using the density functional method (DFT)/B3LYP with the 6-31 G (d, p) basis set in the ground state for the gas phase. The molecular structures, HOMO-LUMO energies, electronic properties, Fukui functions, and molecular electrostatic potential (MEP) surfaces of the major constituents of Aethionema sancakense essential oil were calculated and interpreted. Finally, the RDG-NCI analysis of these molecules was performed to determine the non-covalent interactions present within the molecules. © 2022 by the authors.

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Издание

Журнал: Molecules

Выпуск журнала: Vol. 27, Is. 18

Номера страниц: 6129

ISSN журнала: 14203049

Издатель: MDPI

Персоны

  • Demirpolat A. (Vocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl, 12000, Turkey)
  • Akman F. (Vocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl, 12000, Turkey)
  • Kazachenko A.S. (Krasnoyarsk Scientific Center, Department of Chemistry of Natural Organic Raw Materials, Institute of Chemistry and Chemical Technology, Siberian Branch, Russian Academy of Sciences, , Akademgorodok, 50, bld. 24, Krasnoyarsk, 660036, Russian Federation, Department of Non-Ferrous Metals and Materials Science, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041, Russian Federation, Department of Biological Chemistry with Elements of Pharmaceutical, Medical and Toxicological Chemistry, Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation, st. Partizan Zheleznyak, bld. 1, Krasnoyarsk, 660022, Russian Federation)

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