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

In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C H N )(NO ) , 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 evapo...

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Published inMolecules (Basel, Switzerland) Vol. 28; no. 4; p. 1931
Main Authors Jmai, Mahdi, Gatfaoui, Sofian, Issaoui, Noureddine, Roisnel, Thierry, Kazachenko, Aleksandr S, Al-Dossary, Omar, Marouani, Houda, Kazachenko, Anna S
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Abstract In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C H N )(NO ) , 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 2 /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 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 , 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.
AbstractList In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C H N )(NO ) , 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 2 /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 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 , 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.
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.
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.
In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C[sub.5]H[sub.11]N[sub.3])(NO[sub.3])[sub.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[sub.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[sup.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[sup.−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.
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 P 2 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.
Audience Academic
Author Marouani, Houda
Kazachenko, Anna S
Kazachenko, Aleksandr S
Al-Dossary, Omar
Jmai, Mahdi
Roisnel, Thierry
Issaoui, Noureddine
Gatfaoui, Sofian
AuthorAffiliation 3 CNRS (Centre National de la Recherche Scientifique), ISCR (Institut des Sciences Chimiques de Rennes)—UMR 6226, University of Rennes, 35000 Rennes, France
4 Department of Organic and Analytical Chemistry, Institute of Non-Ferrous Metals and Materials, Siberian Federal University, Krasnoyarsk 660041, Russia
1 LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage, Bizerte 7021, Tunisia
6 Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
2 Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia
5 Krasnoyarsk Scientific Center, Siberian BranchInstitute of Chemistry and Chemical Technology, Russian Academy of Sciences, Krasnoyarsk 660036, Russia
AuthorAffiliation_xml – name: 6 Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
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Issue 4
Keywords spectrofluorimetry
ultraviolet–visible spectrometry
histamine
single-crystal X-ray diffraction
infrared spectrum
organic–inorganic material
DFT calculations
Language English
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Snippet In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C H N )(NO ) , denoted by HTN was...
In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula (C5H11N3)(NO3)2, denoted by HTN was...
In this paper, a novel hybrid material, entitled histaminium bis(trioxonitrate), with the general chemical formula...
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...
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...
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StartPage 1931
SubjectTerms Anions
Atomic structure
Cations
Chemical reactions
Chemical Sciences
Crystal structure
Crystallization
Electrostatic properties
Energy gap
Evaporation
Histamine
Hydrogen bonding
Hydrogen bonds
Infrared radiation
infrared spectrum
Lattice parameters
Lattice vibration
Molecular orbitals
Nitrates
organic–inorganic material
Polarity
Room temperature
Single crystals
single-crystal X-ray diffraction
spectrofluorimetry
Stability analysis
Ultraviolet spectra
ultraviolet–visible spectrometry
Visible spectrum
X-ray diffraction
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Title Synthesis, Empirical and Theoretical Investigations on New Histaminium Bis(Trioxonitrate) Compound
URI https://www.ncbi.nlm.nih.gov/pubmed/36838921
https://www.proquest.com/docview/2779654751
https://search.proquest.com/docview/2780080832
https://hal.science/hal-04013837
https://pubmed.ncbi.nlm.nih.gov/PMC9958629
https://doaj.org/article/49aec736f31446b9af301381782a9e18
Volume 28
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