Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.1016/j.molliq.2022.120851

Ключевые слова: dft, ALIE, aim, elf, LoL, Docking calculation

Аннотация: We report in this study the influence of green solvents (water and DMSO) effect in structural parameters, frontier molecular orbital's (FMO's) and molecular electrostatic potential surface analysis (MEPS) of 1-ethylpiperazine-1,4-diium bis(hydrogenoxalate) (1EPBH) compound by means of DFT method. The compound has been examined by sПоказать полностьюignal-crystal X-ray diffraction (XRD), infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy. The theoretical calculations were carried out by density functional theory (DFT) method by using B3LYP/6-311++G(d,p) as the basis set. The Atom Centered Density Matrix propagation (ADMP) dynamic approach has been used. Based on the density functional theory calculation, a series of studies have been carried out to determine the noncovalent interactions in the 1EPBH compound. The types and strengths of interactions between hydrogen bonds have been established using the atoms in molecule method (AIM), electron localization function (ELF) and localization orbital locator (LOL). The average local ionization energy (ALIE) study has been carried out. The Hirsfeld surface analysis has been employed to examine the nature of intermolecular contacts in the crystal structure. The strong and weak attractive, repulsive, and van der Waals interactions in the 1EPBH molecule have been determined by the reduced density gradient method (RDG). The natural bonding orbital (NBO) and the Mulliken charges have been computed for the investigated molecule with the density functional theory. The 13C and 1H nuclear magnetic resonance has been applied to confirm the molecular structure. Fourier-transform (IR) and ultraviolet–visible spectra (UV–visible) of the 1EPBH compound has been recorded in the ranges of 4000–500 cm−1 and 250–400 nm, respectively. Finally, the biological activities of 1-Ethylpiperazine-1,4-diium bis(hydrogenoxalate) have been examined. It is shown that the investigated compound (chosen as a ligand) can serve as an important epilepsy and cancer inhibitor.

Журнал: Journal of Molecular Liquids

Выпуск журнала: Т.369

Номера страниц: 120851

ISSN журнала: 01677322

Издатель: Elsevier Science Publishing Company, Inc.

• Medimagh Mouna (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences)
• Mleh Cherifa Ben (University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte)
• ISSAOUI Noureddine (University of Monastir, Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences)
• Kazachenko Aleksandr S. (Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation)
• Roisnel Thierry (Univ. Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, F-35000 Rennes)
• Al-DOSSARY Omar M. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451)
• Marouani Houda (University of Carthage, Laboratory of Chemistry of Materials (LR13ES08), Faculty of Sciences of Bizerte)
• Bousiakoug Leda G. (IMD Laboratories Co, R&D Section, Lefkippos Technology Park, NCSR Demokritos, PO Box 60037)

• Ядро РИНЦ (eLIBRARY.RU)