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

ABSTRACT: 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.

SUBMITTER: Jmai M

PROVIDER: S-EPMC9958629 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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

Jmai Mahdi M Gatfaoui Sofian S Issaoui Noureddine N Roisnel Thierry T Kazachenko Aleksandr S AS Al-Dossary Omar O Marouani Houda H Kazachenko Anna S AS

Molecules (Basel, Switzerland) 20230217 4

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 ...[more]

PMID: 36838921

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

Publications

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

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