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

Year 2018, Issue: 14, 23 - 28, 31.12.2018

Güvenç Görgülü

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.

Keywords

Oksim, DFT, Kuantum Kimyasal Hesaplama

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

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.

Keywords

Oxime, DFT, Quantum Chemical Calculations

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