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Studies on the vibrational frequencies and molecular electrostatic potential surfaces of the trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex

Trans-bis-[O-3-metil-1-bütil-(ferrosenil)ditiyofosfonato]nikel(II) kompleksinin titreşim frekansları ve moleküler elektrostatik potansiyel yüzeyleri üzerine çalışmalar

Celal Tuğrul Zeyrek(ÇANKIRI KARATEKİN ÜNİVERSİTESİ)0000-0001-6744-7841
Ertuğrul Gazi Sağlam(MARMARA ÜNİVERSİTESİ)0000-0002-7719-3934
Sabire Aydın(MARMARA ÜNİVERSİTESİ)0000-0002-8593-8940
Pages
20–28
Publication Date
2021-11-12
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The molecular electrostatic potential (MEP) surface of the complex was also composed by DFT calculation using the optimized geometry at a B3LYP/LANL2DZ level.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Vibrational spectroscopy (FT-IR and Raman) of trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex, [Ni(FcL)2], which was known previously has been reported.
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Key Findings & Data:On the other hand, the density functional theory (DFT) calculations on the compound [Ni(FcL)2] have been performed to compare the experimental vibrational frequencies obtained from calculated vibrational frequencies of [Ni(FcL)2] complex for the first time.
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Conclusion & Impact:The molecular electrostatic potential (MEP) surface of the complex was also composed by DFT calculation using the optimized geometry at a B3LYP/LANL2DZ level.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Ferrosenil ditiyofosfonato kompleksleri · yoğunluk fonksiyonel teorisi · FT-IR

Abstract

Vibrational spectroscopy (FT-IR and Raman) of trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex, [Ni(FcL)2], which was known previously has been reported. On the other hand, the density functional theory (DFT) calculations on the compound [Ni(FcL)2] have been performed to compare the experimental vibrational frequencies obtained from calculated vibrational frequencies of [Ni(FcL)2] complex for the first time. A relatively good correlation between experimental and theoretical frequencies were found for [Ni(FcL)2]. The molecular electrostatic potential (MEP) surface of the complex was also composed by DFT calculation using the optimized geometry at a B3LYP/LANL2DZ level.

Özet

Trans- bis -[O-3- metil- 1- bütil- (ferrosenil) ditiyofosfonato]nikel(II) kompleksinin [Ni(FcL)2] titreşim spektroskopisi (FT-IR ve Raman) bildirildi. Öte yandan, [Ni(FcL)2] kompleksinin hesaplanan titreşim frekanslarından elde edilen deneysel titreşim frekanslarını ilk kez karşılaştırmak için [Ni(FcL)2] bileşiği üzerinde yoğunluk fonksiyonel teorisi (DFT) hesaplamaları yapılmıştır. [Ni(FcL)2] için deneysel ve teorik frekanslar arasında iyi bir korelasyon bulundu. Kompleksin moleküler elektrostatik potansiyeli (MEP) yüzeyi de B3LYP/LANL2DZ seviyesinde optimize edilmiş geometri kullanılarak DFT hesaplaması ile oluşturulmuştur.

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Cite This Article

Zeyrek, C. T., Sağlam, E. G., Aydın, S. (2021). Studies on the vibrational frequencies and molecular electrostatic potential surfaces of the trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II) complex. Ata-Kimya Dergisi, Cilt: 1 Sayı: 1, 20–28. https://ajindex.com/articles/1609767

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References (40)

  1. Walker, B.J., "Organophosphorus Chemistry", Penguin, London, (1972).
  2. Kosolapoff, G.M., "Organophosphorus Compounds", John Wiley&Sons, London, (1950).
  3. He, X.H., Tian, G.X., Chen, J., Rao, L.F., "Characterization of the extracted complexes of trivalent lanthanides with purified cyanex 301 in comparison with trivalent actinide complexes", Journal of the Chemical Society, Dalton Transactions, (2014), 43, 46, 17352-17357.
  4. Diemert, K., Kuchen, W., "Zur Kenntnis Der Organophosphorverbindungen, XVIII Dithiophosphinsäuren RR'P(S)SH, Ihre Synthese, Derivate und Metallkomplexe", Phosphorus, Sulfur and the Related Elements, (1977), 3, 2, 131-136.
  5. McCleverty, J.A., Kowalski, R.S.Z., Bailey, N.A., Mulvaney, R., O'Cleirigh, D.A., "Aspects of the inorganic chemistry of rubber vulcanisation. Part 4. Dialkyl- and diaryl-dithiophosphate and -dithiophosphinate complexes of zinc: phosphorus-31 nuclear magnetic resonance spectral studies and structures of [NMe4][Zn{S2P(OC6H4Me-p)2}3] and [NEt4][Zn(S2PPh2)3]", Journal of the Chemical Society, Dalton Transactions, (1983), 4, 627-634.
  6. Ageda, S., Fuke, C., Ihama, Y., Miyazaki, T., "The stability of organophosphorus insecticides in fresh blood", Legal Medicine, (2006), 8, 144-149.
  7. Kumar, S., Khajuria, R., Gupta, V.K., Kant, R., Pandey, S.K., "The first nickel(II) complexes of disubstituted diphenyldithiophosphates: Synthesis, spectroscopic, electrochemical, antifungal and single crystal X-ray analysis", Polyhedron, (2014), 72, 140-146.
  8. Kabra, V., Mitharwal, S., Singh, S., "Synthesis and Insecticidal Activity of Novel Dithiophosphonates", Phosphorus and Sulfur and the Related Elements, (2009), 184, 9, 2431-2442.
  9. Pasqualini, R B.E., Comazzi, V., Laine, J., "Radiopharmaceutical product having in particular a cerebral tropism comprising a nitruro complex of a transition metal and method for preparing said product", US5496929A, (1996).
  10. Lecher, H.Z., Greenwood, R.A., Whitehouse, K.C., Chao, T.H., "The Phosphonation of Aromatic Compounds with Phosphorus Pentasulfide", Journal of the American Chemical Society, (1956), 78, 19, 5018-5022.
  11. Thomsen, K.C., Scheibye, S., Lawesson, S.-O., "Thiation with 2,4-Bis(4-Methoxyphenyl)-1,3,2,4-Dithiadiphosphetane 2,4-Disulfide: N-methylthiopyrrolidone", Organic Syntheses, (1984), 62, 158.
  12. Karakus, M., Lonnecke, P., Hey-Hawkins, E., "Zwitterionic ferrocenyldithiophosphonates: the molecular structure of [FcP(S)S(OCH2CH2NH2Me)] [Fc = Fe(η5-C5H4)( η5-C5H5)]", Polyhedron, (2004), 23, 14, 2281-2284.
  13. Karakus, M., Lonnecke, P., Yakhvarov, D., Hey-Hawkins, E., "Heterobimetallic nickel(II) complexes of ferrocenyldithiophosphonates. Molecular structures of [{FcP(OR)S-2}(2)Ni] [Fc = Fe(η5-C5H4)( η5-C5H5), R = Et, Pr-i, Bu-s, Bu-i]", Zeitschrift für anorganische und allgemeine Chemie, (2004), 630, 10, 1444-1450.
  14. Van Zyl, W.E., "Dithiophosphonates and Related P/S-Type Ligands Of Group 11 Metals", Comments on Inorganic Chemistry, (2010), 31, 1-2, 13-45.
  15. Sánchez, G., Garcı́a, J.n., Meseguer.J., D., Serrano, J.L., Pérez, J., Molins, E.e., López, G., "Organometallic nickel(II) complexes with dithiophosphate, dithiophosphonate and monothiophosphonate ligands", Inorganica Chimica Acta, (2004), 357, 3, 677-683.
  16. Arca, M., Cornia, A., Devillanova, F.A., Fabretti, A.C., Isaia, F., Lippolis, V., Verani, G., "New perspectives in phosphonodithioate coordination chemistry. Synthesis and X-ray crystal structure of trans-bis-[O-ethyl-(4-methoxyphenyl)phosphonodithioato] nickel(II)", Inorganica Chimica Acta, (1997), 262, 1, 81-84.
  17. Gray, I.P., Milton, H.L., Slawin, A.M.Z., Woollins J.D., "Synthesis and structure of [Fc(RO)PS2]− complexes", Journal of the Chemical Society, Dalton Transactions, (2003), 17, 3450-3457.
  18. Sebastian, S., Sundaraganesan, N., Karthikeiyan, B., Srinivasan, V., "Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2011), 78, 2, 590-600.
  19. Zeyrek, C.T., Alpaslan, G., Alyar H., Yildiz, M., Dilek, N., Unver, H., "Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol", Journal of Molecular Structure, (2015), 1088, 14-27.
  20. Zeyrek, C.T., Dilek, N., Yildiz, M., Unver, H., "Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol", Molecular Physics, (2014), 112, 19, 2557-2574.
  21. Sağlam, E.G., Ebinç, A., Zeyrek, C.T., Ünver, H., Hökelek, T., "Structural studies on some dithiophosphonato complexes of Ni(II), Cd(II), Hg(II) and theoretical studies on a dithiophosphonato Ni(II) complex using density functional theory", Journal of Molecular Structure, (2015), 1099, 490-501.
  22. Saglam, E.G., Bulat, E., Zeyrek, C.T., Dal, H., Hokelek, T., "Syntheses of and structural studies on some square planar dithiophosphonato Ni(II) complexes, octahedral pyridine derivatives thereof and X-ray crystallography, DFT and molecular docking studies of the latter", Journal of Molecular Structure, (2019), 1178, 112-125.
  23. Sağlam, E.G., Akkoç, S., Zeyrek, C.T., Dal, H., Tutsak, Ö., "New heterobimetallic nickel(II) ferrocenyldithiophosphonato complexes: Syntheses, characterization, antiproliferative activity and X-ray, DFT, molecular docking studies on trans-bis-[O-3-methyl-1-butyl-(ferrocenyl)dithiophosphonato]nickel(II)", Inorganica Chimica Acta, (2021), 514, 119991.
  24. Frisch, G.W.T. M.J., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., et all. Gaussian 09, Gaussian, Inc.,, Wallingford, CT, (2009).
  25. Dennington, T.K. R., Millam J., in: S.M. KS. (Ed.) "GaussView, Semichem", Inc., (2009).
  26. Becke,A.D., "Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing", The Journal of Chemical Physics, (1996), 104, 3,1040-1046.
  27. Lee, C., Yang W., Parr, R.G., "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density", Physical Review B, (1988), 37, 2, 785-789.
  28. Perdew, J.P., Kurth, S., Zupan, A., Blaha, P., "Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation", Physical Review Letters, (1999), 82, 12, 2544-2547.
  29. Sundaraganesan, N., Elango, G., Sebastian, S., Subramani,P., "Molecular structure, vibrational spectroscopic studies and analysis of 2-fluoro-5-methylbenzonitrile", Indian Journal of Pure & Applied Physics, (2009), 47, 7, 481-490.
  30. Merrick, J.P., Moran, D., Radom, L., "An Evaluation of Harmonic Vibrational Frequency Scale Factors", The Journal of Physical Chemistry A, (2007), 111, 45, 11683-11700.
  31. Karakus, M., Yilmaz, H., Bulak, E., "Synthesis and Characterization of Zn(II) and Cd(II) Complexes with Bisdithiophosphonates", Russian Journal of Coordination Chemistry, (2005), 31, 5, 316-321.
  32. Gray, I.P., Slawin, A.M.Z., Woollins, J. Derek, "Synthesis and characterisation of disulfides and esters derived from their sodium organodithiophosphonate salts", New Journal of Chemistry, (2004), 28, 11,1383-1389.
  33. Aragoni, M.C., Arca M., Demartin, F., Devillanova, F.A., Graiff, C., Isaia, F., Lippolis, V., Tiripicchio, A., Verani, G., "Reactivity of phosphonodithioato NiII complexes: solution equilibria, solid state studies and theoretical calculations on the adduct formation with some pyridine derivatives", Journal of the Chemical Society, Dalton Transactions, (2001), 18, 2671-2677.
  34. Masahide, N., Yoshinori, K., Hisashi, K., "Studies of Bivalent Metal Chelates of 2-Aminomethylpyridine", Bulletin of the Chemical Society of Japan (1975), 48, 1, 245-249.
  35. Sunder, S., Hanlan, L., Bernstein, H.J., "Resonance Raman spectra of metal complexes of substituted dithiophosphinic acids", Inorganic Chemistry, (1975), 14, 8, 2012-2013.
  36. Yu-Mei, Z., Hong-Li, Z., "Synthesis and Crystal Structure of Novel Ferrocenyl Pyrrolidines through Multicomponent Reaction, Synthesis and Reactivity in Inorganic", Metal-Organic, and Nano-Metal Chemistry, (2014), 44, 8, 1115-1118.
  37. Politzer, D.G.T. P., "Plenum", New York, (1981).
  38. Politzer, P.a.M., J.S., "Protein", Adenine Press (1991).
  39. Becke,A.D., "Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing", The Journal of Chemical Physics, (1996), 104, 3,1040-1046.
  40. Sundaraganesan, N., Elango, G., Sebastian, S., Subramani,P., "Molecular structure, vibrational spectroscopic studies and analysis of 2-fluoro-5-methylbenzonitrile", Indian Journal of Pure & Applied Physics, (2009), 47, 7, 481-490.