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Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides

Year 2024, , 2036 - 2060, 01.12.2024

Zeki Kartal , Zarife Sibel Şahin

https://doi.org/10.35378/gujs.1359705

Abstract

In this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.

Keywords

2-mercaptopyridine 2-pyridinethiolate 1 4-dioxane molecular simulation SC-XRD analysis

References

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Year 2024, , 2036 - 2060, 01.12.2024

Zeki Kartal , Zarife Sibel Şahin

https://doi.org/10.35378/gujs.1359705

Abstract

References

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  • [15] Malherbe, F.E., Bernstein, H.J., “The Infrared and Raman Spectra of p-Dioxane”, Journal of the American Chemical Society, 74(17): 4408-4410, (1952). DOI: https://doi.org/10.1021/ja01137a051
  • [16] Snyder, R.G., Zerbi, G., “Vibrational analysis of ten simple aliphatic ethers: Spectra, assignments, valence force field and molecular conformations”, Spectrochimica Acta Part A: Molecular Spectroscopy, 23(2): 391-437, (1967). DOI: https://doi.org/10.1016/0584-8539(67)80241-1
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There are 56 citations in total.

Details

Primary Language English
Subjects Condensed Matter Modelling and Density Functional Theory, Molecular Imaging, Crystallography, Computational Chemistry
Journal Section Physics
Authors

Zeki Kartal 0000-0001-9739-0858

Zarife Sibel Şahin 0000-0003-2745-7871

Early Pub Date August 8, 2024
Publication Date December 1, 2024
Published in Issue Year 2024

Cite

APA Kartal, Z., & Şahin, Z. S. (2024). Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science, 37(4), 2036-2060. https://doi.org/10.35378/gujs.1359705
AMA Kartal Z, Şahin ZS. Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science. December 2024;37(4):2036-2060. doi:10.35378/gujs.1359705
Chicago Kartal, Zeki, and Zarife Sibel Şahin. “Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-Mercaptopyridine and 1,4-Dioxane Ligands With Some metal(II) Chlorides”. Gazi University Journal of Science 37, no. 4 (December 2024): 2036-60. https://doi.org/10.35378/gujs.1359705.
EndNote Kartal Z, Şahin ZS (December 1, 2024) Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science 37 4 2036–2060.
IEEE Z. Kartal and Z. S. Şahin, “Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides”, Gazi University Journal of Science, vol. 37, no. 4, pp. 2036–2060, 2024, doi: 10.35378/gujs.1359705.
ISNAD Kartal, Zeki - Şahin, Zarife Sibel. “Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-Mercaptopyridine and 1,4-Dioxane Ligands With Some metal(II) Chlorides”. Gazi University Journal of Science 37/4 (December 2024), 2036-2060. https://doi.org/10.35378/gujs.1359705.
JAMA Kartal Z, Şahin ZS. Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science. 2024;37:2036–2060.
MLA Kartal, Zeki and Zarife Sibel Şahin. “Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-Mercaptopyridine and 1,4-Dioxane Ligands With Some metal(II) Chlorides”. Gazi University Journal of Science, vol. 37, no. 4, 2024, pp. 2036-60, doi:10.35378/gujs.1359705.
Vancouver Kartal Z, Şahin ZS. Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of compounds formed by 2-mercaptopyridine and 1,4-dioxane ligands with some metal(II) chlorides. Gazi University Journal of Science. 2024;37(4):2036-60.