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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].
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]
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Database:	Engineering Source

Description
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]
ISSN:	00222860
DOI:	10.1016/j.molstruc.2026.146722