Experimental and Theoretical 15N NMR and 1 JCH Spin-Spin Coupling Constants Investigation of 1-Phenylpiperazine

Year 2010, Volume: 5 Issue: 1, 98 - 102, 27.06.2010

Özgür Alver Cemal Parlak

Abstract

The magnitude of one bond 1 JCH coupling constants, proton coupled 13C NMR and 15N NMR spectra for 1-Phenylpiperazine (pp) have been reported for the first time. 15N NMR chemical shifts and 1 JCH coupling constants of pp (C10H14N2) have been calculated by means of the Becke-3-Lee-Yang-Parr (B3LYP) density functional method with the 6-311++G(d,p) basis set. Comparison between the experimental and theoretical results indicates that DFT/B3LYP method is in good agreement with the experimental data for predicting NMR properties.  

Keywords

1-Phenylpiperazine, NMR, coupling constant, DFT, B3LYP

1-Fenilpiperazinin 15N NMR ve 1 JCH Spin-Spin Çiftlenim Sabitlerinin Deneysel ve Kuramsal Olarak İncelenmesi

Abstract

1-Fenilpiperazin (pp) molekülünün proton çiftlenimli 13C ve 15N NMR spektrumları ilk kez elde edilmiştir. Fenilpiperin (C10H14N2) molekülünün 15N NMR kimyasal kayma değerleri ve 1
JCH çiftlenim sabitleri 6-311++G(d,p) baz seti ile Becke-3-Lee-Yang-Parr (B3LYP) yoğunluk fonksiyonel yöntemi kullanılarak hesaplanmıştır. Deneysel ve kuramsal sonuçlar arasındaki karşılaştırma tahmin edilen NMR özellikleri için DFT/B3LYP yönteminin deneysel veriler ile uyum içerisinde olduğunu göstermektedir.

Keywords

1-Fenilpiperazin, NMR, çiftlenim sabiti, DFT, B3LYP

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• Cemal Parlak e-posta: [e-mail]