Determination of 1H and 13C Nuclear Magnetic Resonance Chemical Shift Values of Glyoxime Molecule with Experimental and Theoretical Methods

Öz

In this study, the conformational analysis was performed by the semi-empirical PM3 method to determine the molecular structure of the glyoxime molecule. Each of conformer  is optimized using the Density Functionals Theory (DFT) with DFT / B3LYP / 6-311G ++ (d, p) method basis set combination. As a result of the optimization, the most stable structure was determined according to the energy order. The chemical shift values ​​of ¹H and ¹³C, which are Nuclear Magnetic Resonance (NMR) parameters of this stable structure, were calculated in liquid phase and gas phase using DFT method and six different basis sets. Furthermore, the effect of intermolecular hydrogen bonding on ¹H chemical shift values ​​was investigated by dimer molecular modeling at the level of B3LYP / 6-31G ++ (d, p) in the DFT method. The ¹H and ¹³C chemical shift values ​​of the glyoxime molecule were determined experimentally. Structural analyzes of the glyoxime molecule were made by comparing the calculated NMR parameters with the experimental NMR parameters.

Anahtar Kelimeler

• Glyoxime,Nuclear Magnetic Resonance,Density Functional Theory,Hydrogen Bonding

Glioksim Molekülünün 1H ve 13C NMR Kimyasal Kayma Değerlerinin Deneysel ve Teorik Metotlar ile Belirlenmesi

Öz

Bu çalışmada glioksim molekülünün moleküler yapısını belirlemek için konformasyon analizi yarı deneysel PM3 metodu ile yapılmıştır. Elde edilen konformasyonlar Yoğunluk Fonksiyonelleri Metodu (DFT) kullanılarak DFT/B3LYP/6-311G++(d,p) metot baz seti kombinasyonu ile optimize edilmiştir. Optimizasyon sonucunda enerji durumuna göre en kararlı yapı bulunmuştur. Bu kararlı yapıya ait Nükleer Manyetik Rezonans (NMR) parametreleri olan 1H ve 13C kimyasal kayma değerleri, DFT metodu ve 6 farklı baz seti kullanılarak sıvı fazda ve gaz fazında hesaplanmıştır. Ayrıca moleküller arası hidrojen bağının, 1H kimyasal kayma değerlerine etkisi DFT metodunda B3LYP/ 6-31G++(d,p) seviyesinde dimer moleküler modellemesi yapılarak incelenmiştir. Aynı zamanda glioksim molekülünün 1H ve 13C kimyasal kayma değerleri deneysel olarak da tespit edilmiştir. Hesaplanan NMR parametreleri ile deneysel NMR parametreleri karşılaştırılarak glioksim molekülünün yapı analizleri yapılmıştır.

Anahtar Kelimeler

• Glioksim,Nükleer manyetik rezonans,Yoğunluk fonksiyonelleri teorisi,Hidrojen bağı

Kaynakça

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