Статья

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

Feride AkmanVocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl 12000, TurkeyAzize DemirpolatVocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl 12000, TurkeyАleksandr S. KazachenkoDepartment of Biological Chemistry with Courses in Medical, Pharmaceutical and Toxicological Chemistry, Krasnoyarsk State Medical University, St. Partizan Zheleznyak, Bld. 1, 660022 Krasnoyarsk, RussiaAnna S. KazachenkoDepartment of Biological Chemistry with Courses in Medical, Pharmaceutical and Toxicological Chemistry, Krasnoyarsk State Medical University, St. Partizan Zheleznyak, Bld. 1, 660022 Krasnoyarsk, RussiaAnna S. KazachenkoDepartment of Biological Chemistry with Courses in Medical, Pharmaceutical and Toxicological Chemistry, Krasnoyarsk State Medical University, St. Partizan Zheleznyak, Bld. 1, 660022 Krasnoyarsk, RussiaNoureddine IssaouiLaboratory of Quantum and Statistical Physics, LR18ES18, Faculty of Sciences, University of Monastir, Monastir 5079, TunisiaOmar M. Al-DossaryDepartement of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

2023en

ABI

Аннотация

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil–water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6–31 G (d, p). Molecular structures, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

Перевод пока недоступен

Идентификаторы

DOI: 10.3390/molecules28062684

Цитирования и источники

Цитирований: 4Использованных источников: 0

Показатели — AkademScholar