Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.3390/molecules28041931

Ключевые слова: organic-inorganic material, histamine, single-crystal X-ray diffraction, infrared spectrum, ultraviolet-visible spectrometry, spectrofluorimetry, DFT calculations

Аннотация: In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C5H11N3)(NO3)2, denoted by HTN was presented. Single-crystal X-ray diffraction was used to determine the structural characteristics of this compound after it was made using a slow evaporation method at room temperature. This compound was elaborated and crystallized to the monoclinic system with space group P21/c, and the lattice parameters obtained were: a = 10.4807 (16)Å, b = 11.8747 (15)Å, c = 16.194 (2)Å, β = 95.095 (6)°, V = 2007.4 (5)Å3 and Z = 8. The title compound's atomic structure couldbe modeled as a three-dimensional network. Organic cations and nitrate anions were connected via N–H...O and C–H...O hydrogen bonds in the HTN structure. The intermolecular interactions responsible for the formation of crystal packing were evaluated using Hirshfeld surfaces and two-dimensional fingerprint plots. The compound's infrared spectrum, which ranged from 4000 to 400 cm−1, confirmed the presence of the principal bands attributed to the internal modes of the organic cation and nitrate anions. Additionally, spectrofluorimetry and the ultraviolet–visible spectrum was used to investigate this compound. DFT calculations were used to evaluate the composition and properties of HTN. The energy gap, chemical reactivity and crystal stability of HTN were quantified by performing HOMO-LUMO frontier orbitals analysis. Topological analysis (AIM), Reduced Density Gradient (RDG), molecular electrostatic potential surface (MEPS) and Mulliken population were processed to determine the types of non-covalent interactions, atomic charges and molecular polarity in detail.

Журнал: Molecules

Выпуск журнала: Т.28, №4

Номера страниц: 1931

ISSN журнала: 14203049

Издатель: MDPI

• Jmai Mahdi (LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage)
• Gatfaoui Sofian (LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage)
• Issaoui Noureddine (Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University of Monastir)
• Roisnel Thierry (CNRS (Centre National de la Recherche Scientifique), ISCR (Institut des Sciences Chimiques de Rennes))
• Kazachenko Aleksandr S. (Institute of Chemistry and Chemical Technology, Siberian Branch Russian Academy of Sciences)
• Al-Dossary Omar (Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451)
• Marouani Houda (LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage)
• Kazachenko Anna S. (Department of Organic and Analytical Chemistry, Institute of Non-Ferrous Metals and Materials, Siberian Federal University)

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