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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

Yıl 2024, Cilt: 37 Sayı: 4, 2036 - 2060, 01.12.2024

Zeki Kartal , Zarife Sibel Şahin

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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Yıl 2024, Cilt: 37 Sayı: 4, 2036 - 2060, 01.12.2024

Zeki Kartal , Zarife Sibel Şahin

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

Öz

Kaynakça

  • [1] Batten, S.R., Champness, N.R., Chen, X.M., Garcia-Martinez, J., Kitagawa, S., Öhrström, L., O’Keeffe, M., Suh, P., Reedijk, J., “Terminology of metal–organic frameworks and coordination polymers (IUPAC Recommendations 2013)”, Pure and Applied Chemistry, 85(8): 1715-1724, (2013). DOI: https://doi.org/10.1351/PAC-REC-12-11-20
  • [2] Fromm, K., “Coordination polymer networks with s-block metal ions”, Coordination Chemistry Reviews; 252 (8–9): 856-885, (2008). DOI: https://doi.org/10.1016/j.ccr.2007.10.032
  • [3] Yang, Y., Jiang, G., Li, Y.Z., Bai, J., Pan, Y., You, X.Z., “Synthesis, structures and properties of alkaline earth metal benzene-1.4-dioxylacetates with three-dimensional hybrid networks”, Inorganica Chimica Acta, 359(10): 3257-3263, (2006). DOI: https://doi.org/10.1016/j.ica.2006.03.038
  • [4] Adams, E.J., Skrydstrup. T., Lindsay, K.B., “2-Pyridinethiol, Encyclopedia of Reagents for Organic Synthesis”, (2005). DOI: https://doi.org/10.1002/047084289X.rp286
  • [5] Shunmugam, R., Sathyanarayana, D.N., “Raman and polarized infrared spectra of pyridine-2-thione”, Spectrochimica Acta Part A: Molecular Spectroscopy, 40(8):757-761, (1984). DOI: https://doi.org/10.1016/0584-8539(84)80100-2
  • [6] Castiñiras, A., Hiller, W., Strähle, J., Bravo, J., Casas, J., Gayoso, M., Sordo, J., “Methyl- and phenyl-mercury(II) derivatives of 2-mercaptopyridine. Crystal and molecular structure of methyl(pyridine-2-thiolato)mercury(II)”, Journal of the Chemical Society, Dalton Transactions, 9:1945-1948, (1986). DOI: https://doi.org/10.1039/dt9860001945
  • [7] Toma, H.E., Santos, P.S., Mattioli, M.P.D., Oliveira, L.A.A., “Kinetics, electrochemistry and resonance raman spectra of the (2-mercaptopyridine) (edta)ruthenium(III) complex”, Polyhedron, 6(3): 603-611, (1987). DOI: https://doi.org/10.1016/S0277-5387(00)81031-1
  • [8] Baldwin, J.A., Vlčková, B., Andrews, M.P., Butler, S., “Surface-Enhanced Raman Scattering of Mercaptopyridines and Pyrazinamide Incorporated in Silver Colloid−Adsorbate Films”, Langmuir, 13(14):3744-3751, (1997). DOI: https://doi.org/10.1021/la960719d
  • [9] Pang, Y.S., Hwang, H.J., Kim, M.S., “Adsorption of 2-mercaptopyridine and 2-mercaptopyrimidine on a silver colloidal surface investigated by Raman spectroscopy”, Journal of Molecular Structure, 441(1): 63-76, (1998). DOI: https://doi.org/10.1016/s0022-2860(97)00280-9
  • [10] Zhang, H.L., Evans, S.D., Henderson, J.R., Miles, R.E., Shen, T.H., “Spectroscopic Characterization of Gold Nanoparticles Passivated by Mercaptopyridine and Mercaptopyrimidine Derivatives”, The Journal of Physical Chemistry B, 107(25): 6087-6095, (2003). DOI: https://doi.org/ 10.1002/Adma.200390124
  • [11] Ozturk, I.I., Kourkoumelis, N., Hadjikakou, S.K., Manos, M.J., Tasiopoulos, A.J., Butler, I.S., Balzarini, J., Hadjiliadis, N., “Interaction of antimony(III) chloride with thiourea, 2-mercapto-5-methyl-benzimidazole, 3-methyl-2-mercaptobenzothiazole, 2-mercaptopyrimidine, and 2-mercaptopyridine”, Journal of Coordination Chemistry, 64(22): 3859-3871, (2011). DOI: https://doi.org/10.1080/00958972.2011.633603
  • [12] Do, W.H., Lee, C.J., Kim, D.Y., Jung, M.J., “Adsorption of 2-mercaptopyridine and 4-mercaptopyridine on a silver surfaces investigated by SERS spectroscopy”, Journal of Industrial and Engineering Chemistry, 18(6): 2141-2146, (2012). DOI: https://doi.org/10.1016/j.jiec.2012.06.009
  • [13] Naktode, K., Reddy, T.D.N., Nayek, H.P., Mallik, B.S., Panda, T.K., “Heavier group 2 metal complexes with a flexible scorpionate ligand based on 2-mercaptopyridine”, Royal Society of Chemistry Advances, 5(63): 51413-51420, (2015). DOI: https://doi.org/10.1039/C5RA04696C
  • [14] Ramsay, D.A., “The Vibration Spectrum and Molecular Configuration of 1,4-dioxane”. Proceedings of the Royal Society of London A, 190: 562-574, (1947). DOI: https://doi.org/10.1098/rspa.1947.0097
  • [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
  • [17] Ellestad, O.H., Klaboe, P., Hagen, G., “The vibrational spectra of 1,4-dioxan-do and 1,4- dioxan-d8”, Spectrochimica Acta, 27A: 1025-1048, (1971). DOI: https://doi.org/10.1016/0584-8539(71)80186-1
  • [18] Karayannis, N.M., Mikulski, C.M., Speca, A.N., Cronin, J.T., Pytlewski, L.L., “p-Dioxane, p-thioxane, and 1,2-dimethoxyethane complexes with transition metal perchlorates”, Inorganic Chemistry, 11(10): 2330-2335, (1972). DOI: https://doi.org/10.1021/ic50116a008
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  • [20] Schwarz, W., Schmidt, A., Binder, G.E., “1,4-Dioxan•H2O•SbCl5; Vibrational Spectra, Crystal and Molecular Structure”, Zeitschrift für Naturforschung B, 33(2): 136-139, (1978). DOI: https://doi.org/10.1515/znb-1978-0202
  • [21] Dempster, A.B., Uslu, H., “Infrared spectra and stability of Hofmann-type dioxane clathrates”, Spectrochimica Acta Part A: Molecular Spectroscopy, 34(1): 71-75, (1978). DOI: https://doi.org/10.1016/0584-8539(78)80188-3
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Toplam 56 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi, Moleküler Görüntüleme, Kristalografi, Hesaplamalı Kimya
Bölüm Physics
Yazarlar

Zeki Kartal 0000-0001-9739-0858

Zarife Sibel Şahin 0000-0003-2745-7871

Erken Görünüm Tarihi 8 Ağustos 2024
Yayımlanma Tarihi 1 Aralık 2024
Yayımlandığı Sayı Yıl 2024 Cilt: 37 Sayı: 4

Kaynak Göster

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. Aralık 2024;37(4):2036-2060. doi:10.35378/gujs.1359705
Chicago Kartal, Zeki, ve 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, sy. 4 (Aralık 2024): 2036-60. https://doi.org/10.35378/gujs.1359705.
EndNote Kartal Z, Şahin ZS (01 Aralık 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 ve 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, c. 37, sy. 4, ss. 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 (Aralık 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 ve 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, c. 37, sy. 4, 2024, ss. 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.