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 in | Molecules (Basel, Switzerland) Vol. 28; no. 4; p. 1931 |
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Main Authors | , , , , , , , |
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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. |
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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 – name: 1 LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage, Bizerte 7021, Tunisia – name: 2 Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia – name: 3 CNRS (Centre National de la Recherche Scientifique), ISCR (Institut des Sciences Chimiques de Rennes)—UMR 6226, University of Rennes, 35000 Rennes, France – name: 5 Krasnoyarsk Scientific Center, Siberian BranchInstitute of Chemistry and Chemical Technology, Russian Academy of Sciences, Krasnoyarsk 660036, Russia – name: 4 Department of Organic and Analytical Chemistry, Institute of Non-Ferrous Metals and Materials, Siberian Federal University, Krasnoyarsk 660041, Russia |
Author_xml | – sequence: 1 givenname: Mahdi surname: Jmai fullname: Jmai, Mahdi organization: LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage, Bizerte 7021, Tunisia – sequence: 2 givenname: Sofian surname: Gatfaoui fullname: Gatfaoui, Sofian organization: LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage, Bizerte 7021, Tunisia – sequence: 3 givenname: Noureddine orcidid: 0000-0002-2350-7360 surname: Issaoui fullname: Issaoui, Noureddine organization: Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia – sequence: 4 givenname: Thierry orcidid: 0000-0002-6088-4472 surname: Roisnel fullname: Roisnel, Thierry organization: CNRS (Centre National de la Recherche Scientifique), ISCR (Institut des Sciences Chimiques de Rennes)-UMR 6226, University of Rennes, 35000 Rennes, France – sequence: 5 givenname: Aleksandr S orcidid: 0000-0002-3121-1666 surname: Kazachenko fullname: Kazachenko, Aleksandr S organization: Krasnoyarsk Scientific Center, Siberian BranchInstitute of Chemistry and Chemical Technology, Russian Academy of Sciences, Krasnoyarsk 660036, Russia – sequence: 6 givenname: Omar orcidid: 0000-0002-5926-5500 surname: Al-Dossary fullname: Al-Dossary, Omar organization: Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia – sequence: 7 givenname: Houda orcidid: 0000-0002-3274-7657 surname: Marouani fullname: Marouani, Houda organization: LR13ES08 Material Chemistry Laboratory, Faculty of Sciences of Bizerte, Université of Carthage, Bizerte 7021, Tunisia – sequence: 8 givenname: Anna S surname: Kazachenko fullname: Kazachenko, Anna S organization: Department of Organic and Analytical Chemistry, Institute of Non-Ferrous Metals and Materials, Siberian Federal University, Krasnoyarsk 660041, Russia |
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CitedBy_id | crossref_primary_10_3390_cryst13060875 crossref_primary_10_1016_j_jksus_2023_102758 crossref_primary_10_1016_j_molliq_2023_123261 crossref_primary_10_4236_ijoc_2023_132006 crossref_primary_10_1515_zpch_2023_0436 crossref_primary_10_1515_zpch_2023_0345 |
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Keywords | spectrofluorimetry ultraviolet–visible spectrometry histamine single-crystal X-ray diffraction infrared spectrum organic–inorganic material DFT calculations |
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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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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 |
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