Synthesis, crystal structure elucidation, Hirshfeld surface analysis, and computational studies of a novel phosphite [Na2Zn(HPO3)2 3H2O].
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| Title: | Synthesis, crystal structure elucidation, Hirshfeld surface analysis, and computational studies of a novel phosphite [Na2Zn(HPO3)2 3H2O]. |
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| Authors: | Zerrouk, Mohammed1 (AUTHOR), Er-rajy, Mohammed2 (AUTHOR), Poupon, Morgane3 (AUTHOR), Dusek, Michal3 (AUTHOR), Ouarsal, Rachid1 (AUTHOR), Lachkar, Mohammed1 (AUTHOR), El Bali, Brahim1 (AUTHOR) b_elbali@yahoo.com |
| Source: | Journal of Molecular Structure. Oct2026, Vol. 1373, pN.PAG-N.PAG. 1p. |
| Subjects: | Crystal structure, Density functional theory, Intermolecular interactions, Phosphites, X-ray diffraction, Thermal analysis |
| Abstract: | • [Na 2 Zn(HPO 3) 2 ·3H 2 O] is newly reported. • X-ray single crystal structure of the complex have been determined and the complex belongs to triclinic crystal system with space group (P 1 ¯). • DFT study verifies the structural parameters of the prepared complex and also to identify the reactive sites of [Na 2 Zn(HPO 3) 2 ·3H 2 O]. • Hirshfeld surface analysis of the crystal have been determined to identify the different type of interactions prevailing in the crystal. Chemical synthesis, single-crystal X-ray diffraction, and theoretical methods (DFT study, HSA, ESP, and NCI) were used to elucidate the structural, electronic, and intermolecular properties of the new zinc phosphite, [Na 2 Zn(HPO 3) 2 ·3H 2 O]. It crystallizes in the triclinic system (P 1 ¯), Z = 2 with the cell parameters a = 7.6343 (4) Å, b = 7.6597 (4) Å, c = 8.4340 (5) Å, α= 80.327 (5), β= 75.397 (5) °, γ= 79.279 (4) °, V = 465.11 (5) Å3. The tetrahedral HPO 3 and ZnO 4 share corners to form chains along the a -axis, which interact via an intricate network of hydrogen bonds. The compound was characterized by Fourier transform infrared spectroscopy (FTIR) and thermal analysis (TGA–DTA). The former confirmed the presence of phosphite groups and coordinated water molecules through their characteristic vibrational bands, while the latter demonstrated that the compound remains stable up to 98 °C, followed by a mass loss attributed to dehydration. The intermolecular interaction features were analyzed by Hirshfeld Surface analysis. The results indicate that this structure is stabilized by strong O–H···H–O interactions and also considerable H–H contacts. Density Functional Theory (DFT) calculations were performed to evaluate the crystal's chemical reactivity and electronic properties. The energy gap of the newly synthesized zinc phosphite is 4.978 eV. Furthermore, the molecular electrostatic potential (ESP) map was used to depict the electron density distribution and reactive sites. Furthermore, Non-Covalent Interaction (NCI) analysis was conducted to characterize the weak intermolecular interactions that contribute to the formation and stabilization of the crystal packing. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 195273753 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Synthesis, crystal structure elucidation, Hirshfeld surface analysis, and computational studies of a novel phosphite [Na2Zn(HPO3)2 3H2O]. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Zerrouk%2C+Mohammed%22">Zerrouk, Mohammed</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Er-rajy%2C+Mohammed%22">Er-rajy, Mohammed</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Poupon%2C+Morgane%22">Poupon, Morgane</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dusek%2C+Michal%22">Dusek, Michal</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ouarsal%2C+Rachid%22">Ouarsal, Rachid</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lachkar%2C+Mohammed%22">Lachkar, Mohammed</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22El+Bali%2C+Brahim%22">El Bali, Brahim</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> b_elbali@yahoo.com</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Oct2026, Vol. 1373, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+interactions%22">Intermolecular interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Phosphites%22">Phosphites</searchLink><br /><searchLink fieldCode="DE" term="%22X-ray+diffraction%22">X-ray diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+analysis%22">Thermal analysis</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: • [Na 2 Zn(HPO 3) 2 ·3H 2 O] is newly reported. • X-ray single crystal structure of the complex have been determined and the complex belongs to triclinic crystal system with space group (P 1 ¯). • DFT study verifies the structural parameters of the prepared complex and also to identify the reactive sites of [Na 2 Zn(HPO 3) 2 ·3H 2 O]. • Hirshfeld surface analysis of the crystal have been determined to identify the different type of interactions prevailing in the crystal. Chemical synthesis, single-crystal X-ray diffraction, and theoretical methods (DFT study, HSA, ESP, and NCI) were used to elucidate the structural, electronic, and intermolecular properties of the new zinc phosphite, [Na 2 Zn(HPO 3) 2 ·3H 2 O]. It crystallizes in the triclinic system (P 1 ¯), Z = 2 with the cell parameters a = 7.6343 (4) Å, b = 7.6597 (4) Å, c = 8.4340 (5) Å, α= 80.327 (5), β= 75.397 (5) °, γ= 79.279 (4) °, V = 465.11 (5) Å3. The tetrahedral HPO 3 and ZnO 4 share corners to form chains along the a -axis, which interact via an intricate network of hydrogen bonds. The compound was characterized by Fourier transform infrared spectroscopy (FTIR) and thermal analysis (TGA–DTA). The former confirmed the presence of phosphite groups and coordinated water molecules through their characteristic vibrational bands, while the latter demonstrated that the compound remains stable up to 98 °C, followed by a mass loss attributed to dehydration. The intermolecular interaction features were analyzed by Hirshfeld Surface analysis. The results indicate that this structure is stabilized by strong O–H···H–O interactions and also considerable H–H contacts. Density Functional Theory (DFT) calculations were performed to evaluate the crystal's chemical reactivity and electronic properties. The energy gap of the newly synthesized zinc phosphite is 4.978 eV. Furthermore, the molecular electrostatic potential (ESP) map was used to depict the electron density distribution and reactive sites. Furthermore, Non-Covalent Interaction (NCI) analysis was conducted to characterize the weak intermolecular interactions that contribute to the formation and stabilization of the crystal packing. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.molstruc.2026.146722 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Crystal structure Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Intermolecular interactions Type: general – SubjectFull: Phosphites Type: general – SubjectFull: X-ray diffraction Type: general – SubjectFull: Thermal analysis Type: general Titles: – TitleFull: Synthesis, crystal structure elucidation, Hirshfeld surface analysis, and computational studies of a novel phosphite [Na2Zn(HPO3)2 3H2O]. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Zerrouk, Mohammed – PersonEntity: Name: NameFull: Er-rajy, Mohammed – PersonEntity: Name: NameFull: Poupon, Morgane – PersonEntity: Name: NameFull: Dusek, Michal – PersonEntity: Name: NameFull: Ouarsal, Rachid – PersonEntity: Name: NameFull: Lachkar, Mohammed – PersonEntity: Name: NameFull: El Bali, Brahim IsPartOfRelationships: – BibEntity: Dates: – D: 16 M: 10 Text: Oct2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 00222860 Numbering: – Type: volume Value: 1373 Titles: – TitleFull: Journal of Molecular Structure Type: main |
| ResultId | 1 |
