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

Öz

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.

Anahtar Kelimeler

• 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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