(H2pdcCuBr2)2∙2(MH+)∙2Br− (M = Melamine, H2pdc = Pyridine-2,6-Dicarboxylic Acid): Crystal Structure, Hirshfeld Surface Analysis, Vibrational and Thermal Studies

Mesbeh, Radhia; Hamdi, Besma; Zouari, Ridha

doi:10.1007/s10904-016-0371-1

Cited by 6 publications

(3 citation statements)

References 38 publications

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“…Furthermore, the N-H stretches are noticed in the experimental IR spectrum in the form of elongation vibration in the range 3372-3245 cm −1 . This mode appeared in Raman spectrum in the range 3387-3175 cm −1 [57,60]. Besides, at medium frequencies, the NH 2 group exhibits a strain vibration in the range 1728 − 1677 cm −1 and 1723-1717 cm −1 in FTIR, and in Raman spectra, respectively [61].…”

Section: The Ft-ir and Raman Spectroscopymentioning

confidence: 92%

“…The IR (experimental and simulated), and the Raman (experimental and simulated) spectra of the title compound are exhibited in Figures 12 and 13, respectively. The most significant bands are set forward in Table S3 referring to previous works reported in literature on similar compounds [55][56][57]. The experimental frequencies of the bands are compared to those obtained by the DFT calculation [58].…”

Section: The Ft-ir and Raman Spectroscopymentioning

confidence: 99%

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Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

et al. 2023

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Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR and FT-Raman spectroscopies, optical absorption and photoluminescence behavior. The title compound belongs to the triclinic space group P1¯, and in the crystal structure, the inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− and free water molecules, linked together by O–H···Cl hydrogen bonds and halogen···halogen interactions. In addition, Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecular interactions accountable for the generation of crystal packing. The optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound calculated using density functional theory (DFT) methods are in agreement with the experimental values. The theoretical calculations were performed using the DFT method at WB97XD/Lanl2dz basis set levels and we discussed topological analysis of atoms in molecules (AIM) at the BCP point. A detailed interpretation of the IR and Raman spectra were reported. Additionally, the simulated spectrum satisfactorily coincided with the experimental UV-Visible spectrum. A wide band gap exceeding 4 eV of the synthesized compound was recorded. The photoluminescence (PL) was characterized through two bands successively at 453 and 477 nm. Ultimately, antimicrobial activity and enzymatic inhibition assays of the complex were also investigated through microbial strains, agar diffusion method, minimum inhibitory concentration (MIC) determination, lipase and phospholipase A2 inhibition.

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Section: The Ft-ir and Raman Spectroscopymentioning

confidence: 92%

Section: The Ft-ir and Raman Spectroscopymentioning

confidence: 99%

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

et al. 2023

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“…Some of these compounds are interesting due to the possibility of possessing new properties and multifunctional character. Potential applications have been described for such diverse fields as catalysis, optics, electronics, medicine, conductivity and biology [1][2][3][4][5][6][7][8]. Zinc is well suited for the construction of a diversity of coordination compounds, as its d 10 electronic configuration allows a variety of coordination numbers and geometries which are not dependent on ligand-field stabilization but rather on ligand charge and size.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, crystal structure, infrared spectroscopy, thermal analysis and Hirshfeld surface analysis of a new hemihydrate of [Zn (H2O) 6][{(CH2)6N4}ZnCl3]2·0.5H2O

Basdouri

Trojette

Falvello

et al. 2019

Journal of Molecular Structure

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Synthesis, crystal structure, infrared spectroscopy, thermal analysis and Hirshfeld surface analysis of a new hemihydrate of [Zn (H2O) 6][{(CH2)6N4}ZnCl3]2·0.5H2O. AbstractThe new organic-inorganic hybrid material [Zn(H2O)6][{(CH2)6N4}ZnCl3]2·0.5 H2O, is the second hydrate in this system, the first having been the hexahydrate. The new solid was prepared by slow evaporation of a solution of the reactants at room temperature and was structurally characterized by X-ray crystallography. This compound crystallizes in the trigonal system, space group P-3c1 with a = 9.8303(2)Å, c = 17.5460(2)Å, V = 1468.38(4)Å 3 and with Z = 2. The complex was characterized by FT-IR, thermogravimetric analysis (TGA), differential thermal analysis (DTA) and with a detailed analysis of Hirshfeld surfaces and fingerprint plots. The structural unit of the title compound consists of a [Zn II (H2O)6] 2+ cation, two [Zn II Cl3(hmt)]anions and half of a water molecule, partially occupied and disordered [hmt is hexamethylenetetramine, (CH2)6N4]. Crystal packing is mediated by O-H…N and O-H…Cl hydrogen bonds between the anions and cations, and to a lesser extent by O-H…O contacts, which are present only part of the time as a consequence of the partial occupancy of the isolated water molecules. The relationship between the packing in the new structure and that of the previous hexahydrate is described.

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Preparation, molecular structure, thermal properties, electrical conductivity analysis and dielectric relaxation of a new hybrid compound (NH2C5H3ClNH)2ZnBr4·H2O

2018

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(H2pdcCuBr2)2∙2(MH+)∙2Br− (M = Melamine, H2pdc = Pyridine-2,6-Dicarboxylic Acid): Crystal Structure, Hirshfeld Surface Analysis, Vibrational and Thermal Studies

Cited by 6 publications

References 38 publications

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

Synthesis, crystal structure, infrared spectroscopy, thermal analysis and Hirshfeld surface analysis of a new hemihydrate of [Zn (H2O) 6][{(CH2)6N4}ZnCl3]2·0.5H2O

Preparation, molecular structure, thermal properties, electrical conductivity analysis and dielectric relaxation of a new hybrid compound (NH2C5H3ClNH)2ZnBr4·H2O

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