Role of Non-Covalent Interactions in Novel Supramolecular Compound, Bis(4-phenylpiperazin-1-ium) Oxalate Dihydrate: Synthesis, Molecular Structure, Thermal Characterization, Spectroscopic Properties and Quantum Chemical Study : научное издание
Библиографическое описание:Role of Non-Covalent Interactions in Novel Supramolecular Compound, Bis(4-phenylpiperazin-1-ium) Oxalate Dihydrate: Synthesis, Molecular Structure, Thermal Characterization, Spectroscopic Properties and Quantum Chemical Study : научное издание / M. M. Jemai [et al.]. - Текст : непосредственный // Crystals. - 2023. - Т.13, №6. - P. 875. - ISSN 2073-4352, DOI 10.3390/cryst13060875.
Аннотация:The stoichiometric ratio 2:1 mix of 1-phenylpiperazine and oxalic acid dihydrate followed by slow evaporation results in a new material, bis(4-phenylpiperazin-1-ium) oxalate dihydrate, with the general chemical formula (C10H15N2)2(C2O4).2H2O, indicated by PPOXH. The title compound's asymmetric unit and three-dimensional network have been determined by single crystal X-ray diffraction. Intermolecular O-H…O, N-H…O and C-H…O hydrogen bonding assist in maintaining and stabilization of the crystal structure of this new compound. Hirshfeld surface analysis and two-dimensional fingerprints have been performed to quantify the non-covalent interactions in the PPOXH structure. The vibrational modes of the different characteristic groups of the title chemical were identified using infrared spectrum analysis. The thermal characterization of this product was studied by a coupled TG/DTA analysis. The ultraviolet-visible absorption spectrum has been used to study the optical properties and the energy gap of this compound. DFT calculations were employed to evaluate the composition and properties of PPOXH. The analysis of HOMO-LUMO frontier orbitals analysis allows us to understand the chemical reactivity of this supramolecular compound and to determine the electrophilic and nucleophilic sites responsible for electron transfer. Topological analysis (AIM), reduced density gradient (RDG), molecular electrostatic potential surface (MEPS) and Mulliken population were analyzed to evaluate the types of non-covalent interactions, localization of electrons in space, atomic charges and molecular polarity in depth.
Держатель оригинала документа:Departement of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Laboratory of Quantum and Statistical Physics, LR18ES18, Faculty of Sciences, University of Monastir, Siberian Federal University, Université de Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes)—UMR 6226, F-35000 Rennes, University of Carthage, Faculty of Sciences of Bizerte, LR13ES08 Material Chemistry Laboratory
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