Amin Grubu İçeren Oksim Temelli Bileşiğin Kuantum Kimyasal Hesaplanması ve Deneysel Sonuçlarla Karşılaştırma
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 ve13C-NMR), elektronik geçiş absorbsiyon dalgaboyları, öncül moleküler orbitaller (HOMO ve LUMO), moleküler elektrostatikpotansiyel (MEP) özellikleri ve potansiyel enerji yüzey taraması (PES) hesaplanmış ve grafikselleştirilmiştir. Teorik çalışmalardanelde edilen bilgiler molekülün ileri karakterizasyonu için kullanılmıştır. Ayrıca, bulunan değerler deneysel sonuçlarla karşılaştırılarakuyum içinde oldukları görülmüştür.
Quantum Chemical Calculations of an Amine Containing Oxime Based Compound and Comparison with Experimental Results
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.
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- 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 heteronuclear
copper (II) complexes of tetradentate Schiff bases:
Synthesis, characterization, solvent-extraction and catalaselike
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 ColleSalvetti
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.