Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound - Pôle ressources de l'ISCR Accéder directement au contenu
Article Dans Une Revue Molecules Année : 2023

Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound

Résumé

In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C(5)H(11)N(3))(NO(3))(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 P2(1)/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)Å(3) 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.
Fichier principal
Vignette du fichier
molecules-28-01931-v2.pdf (4.52 Mo) Télécharger le fichier
Origine : Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-04013837 , version 1 (03-03-2023)

Licence

Paternité

Identifiants

Citer

Mahdi Jmai, Sofian Gatfaoui, Noureddine Issaoui, Thierry Roisnel, Aleksandr S. Kazachenko, et al.. Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound. Molecules, 2023, 28 (4), pp.1931. ⟨10.3390/molecules28041931⟩. ⟨hal-04013837⟩
20 Consultations
9 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More