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Amin Grubu İçeren Oksim Temelli Bileşiğin Kuantum Kimyasal Hesaplanması ve Deneysel Sonuçlarla Karşılaştırma

Year 2018, Issue: 14, 23 - 28, 31.12.2018
https://doi.org/10.31590/ejosat.444458

Abstract

Sentezlenmiş ve
karakterizasyonu yapılmış olan bifenilaminoketooksim (BAKO) bileşiğinin DFT
çalışmaları B3LYP fonksiyoneli 6-31G(d,p) seti kullanılarak
gerçekleştirilmiştir. Bu çalışmalar kapsamında titreşimsel dalgasayıları,
izotropik kimyasal kaymalar (1H ve 13C-NMR), elektronik geçiş absorbsiyon
dalgaboyları, öncül moleküler orbitaller (HOMO ve LUMO), moleküler elektrostatik
potansiyel (MEP) özellikleri ve potansiyel enerji yüzey taraması (PES)
hesaplanmış ve grafikselleştirilmiştir. Teorik çalışmalardan elde edilen
bilgiler molekülün ileri karakterizasyonu için kullanılmıştır. Ayrıca, bulunan
değerler deneysel sonuçlarla karşılaştırılarak uyum içinde oldukları
görülmüştür.

References

  • Ashani Y., Silman I. 2010. Hydroxylamines and oximes: Biological properties and potential uses as therapeutic agents, John Wiley & Sons, Ltd.
  • Becke A.D. 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A 38 (6), 3098-3100.
  • Dede B., Karipcin F., Cengiz M. 2009. Novel homo-and hetero-nuclear copper (II) complexes of tetradentate Schiff bases: Synthesis, characterization, solvent-extraction and catalase-like activity studies. Journal of Hazardous Materials 163 (2-3), 1148-1156.
  • Ditchfield R. 1972. Molecular orbital theory of magnetic shielding and magnetic susceptibility. The Journal of Chemical Physics 56 (11), 5688-5691.
  • Eryılmaz S., Gül M., İnkaya E. 2017. Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 19 (3), 89-104.
  • Gaussian 09, Revision, E.01. 2009. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P. Izmaylov A.F. Bloino J. Zheng G. Sonnenberg J.L. Hada M. Ehara M. Toyota K. Fukuda R. Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Jr. Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian Inc. Wallingford CT.Gaussian 09
  • GaussView, Revision 5.0.9, Dennington R.,. Keith T.A., Millam J.M. 2009. Semichem Inc., Shawnee Mission, KS.
  • Görgülü G., Çiçek B., Dede B. 2018. Synthesis and Characterization of a Novel Aminoketooxime Ligand and Enzymatic Efficiencies of Its Metal Complexes. Acta Physica Polonica A 133 (4), 244-249.
  • Gürsoy O., Smieško M. 2017. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?. Journal of Cheminformatics 9 (1), 29.
  • Kodikara M.S., Stranger R., Humphrey M.G. 2018. Computational studies of the nonlinear optical properties of organometallic complexes. Coordination Chemistry Reviews (In Press).
  • Lee C., Yang W., Parr R.G. 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B 37 (2), 785-789.
  • Lokhande R.S., Shevde P.P., Lele S.M. 2012. Analytical Method Development For Extractive Spectrophotometric Determination of Fe (II) as a Complex with bis [3-Hydroxyimino - 5- Methyl - Nmethyl]-2-imine (HIMMI). RASAYAN Journal of Chemistry India 5, 328-331.
  • Merrick J.P., Moran D., Radom L. 2007. An evaluation of harmonic vibrational frequency scale factors, Journal of Physical Chemistry A 111, 11688-11700.
  • Onoda J., Ondráček M., Jelínek P., Sugimoto Y. 2017. Electronegativity determination of individual surface atoms by atomic force microscopy. Nature Communications 8 (15155), 1-6.
  • Orsky A.R., Whitehead M.A. 1987. Electronegativity in density functional theory: diatomic bond energies and hardness parameters." Canadian Journal Of Chemistry 65 (8), 1970-1979.
  • Premužić D., Filarowski A., Hołyńska M. 2017. Structure and properties of a new rigid tripodal oxime ligand. Journal of Molecular Structure 1136, 100-106.
  • Vivas-Reyes R., Aria A. 2008. Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data. Eclética Química 33 (3), 69-76.
  • Wolinski K., Hinton J. F., Pulay P. 1990. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. Journal of The American Chemical Society 112 (23), 8251-8260.

Quantum Chemical Calculations of an Amine Containing Oxime Based Compound and Comparison with Experimental Results

Year 2018, Issue: 14, 23 - 28, 31.12.2018
https://doi.org/10.31590/ejosat.444458

Abstract

DFT studies were performed for a previously
synthesized and characterized biphenylaminoketooxime (BAKO) compound. B3LYP
functional was applied using 6-31G(d,p) basis set for DFT. In the frame of DFT
studies; vibrational frequencies, isotropic chemical shifts (1H and 13C-NMR),
electronic transition absorption wavelengths, frontier molecular orbitals (HOMO
and LUMO), molecular electrostatic potentials (MEP) and potential energy
surface (PES) map were calculated and plotted. Results obtained from the
calculations were used for the further characterization of the molecules. In
addition, calculated values were confirmed by comparing the experimental
results, which are in accordance.

References

  • Ashani Y., Silman I. 2010. Hydroxylamines and oximes: Biological properties and potential uses as therapeutic agents, John Wiley & Sons, Ltd.
  • Becke A.D. 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A 38 (6), 3098-3100.
  • Dede B., Karipcin F., Cengiz M. 2009. Novel homo-and hetero-nuclear copper (II) complexes of tetradentate Schiff bases: Synthesis, characterization, solvent-extraction and catalase-like activity studies. Journal of Hazardous Materials 163 (2-3), 1148-1156.
  • Ditchfield R. 1972. Molecular orbital theory of magnetic shielding and magnetic susceptibility. The Journal of Chemical Physics 56 (11), 5688-5691.
  • Eryılmaz S., Gül M., İnkaya E. 2017. Synthesis, spectral characterization, theoretical analysis and antioxidant activities of aldol derivative isophorone structures. Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi 19 (3), 89-104.
  • Gaussian 09, Revision, E.01. 2009. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Petersson G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P. Izmaylov A.F. Bloino J. Zheng G. Sonnenberg J.L. Hada M. Ehara M. Toyota K. Fukuda R. Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Jr. Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas Ö., Foresman J.B., Ortiz J.V., Cioslowski J., Fox D.J., Gaussian Inc. Wallingford CT.Gaussian 09
  • GaussView, Revision 5.0.9, Dennington R.,. Keith T.A., Millam J.M. 2009. Semichem Inc., Shawnee Mission, KS.
  • Görgülü G., Çiçek B., Dede B. 2018. Synthesis and Characterization of a Novel Aminoketooxime Ligand and Enzymatic Efficiencies of Its Metal Complexes. Acta Physica Polonica A 133 (4), 244-249.
  • Gürsoy O., Smieško M. 2017. Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?. Journal of Cheminformatics 9 (1), 29.
  • Kodikara M.S., Stranger R., Humphrey M.G. 2018. Computational studies of the nonlinear optical properties of organometallic complexes. Coordination Chemistry Reviews (In Press).
  • Lee C., Yang W., Parr R.G. 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B 37 (2), 785-789.
  • Lokhande R.S., Shevde P.P., Lele S.M. 2012. Analytical Method Development For Extractive Spectrophotometric Determination of Fe (II) as a Complex with bis [3-Hydroxyimino - 5- Methyl - Nmethyl]-2-imine (HIMMI). RASAYAN Journal of Chemistry India 5, 328-331.
  • Merrick J.P., Moran D., Radom L. 2007. An evaluation of harmonic vibrational frequency scale factors, Journal of Physical Chemistry A 111, 11688-11700.
  • Onoda J., Ondráček M., Jelínek P., Sugimoto Y. 2017. Electronegativity determination of individual surface atoms by atomic force microscopy. Nature Communications 8 (15155), 1-6.
  • Orsky A.R., Whitehead M.A. 1987. Electronegativity in density functional theory: diatomic bond energies and hardness parameters." Canadian Journal Of Chemistry 65 (8), 1970-1979.
  • Premužić D., Filarowski A., Hołyńska M. 2017. Structure and properties of a new rigid tripodal oxime ligand. Journal of Molecular Structure 1136, 100-106.
  • Vivas-Reyes R., Aria A. 2008. Evaluation of group electronegativities and hardness (softness) of group 14 elements and containing functional groups through density functional theory and correlation with NMR spectra data. Eclética Química 33 (3), 69-76.
  • Wolinski K., Hinton J. F., Pulay P. 1990. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. Journal of The American Chemical Society 112 (23), 8251-8260.
There are 18 citations in total.

Details

Primary Language Turkish
Journal Section Articles
Authors

Güvenç Görgülü 0000-0003-4740-7265

Publication Date December 31, 2018
Published in Issue Year 2018 Issue: 14

Cite

APA Görgülü, G. (2018). Amin Grubu İçeren Oksim Temelli Bileşiğin Kuantum Kimyasal Hesaplanması ve Deneysel Sonuçlarla Karşılaştırma. Avrupa Bilim Ve Teknoloji Dergisi(14), 23-28. https://doi.org/10.31590/ejosat.444458