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

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

Journal Name:

  • Süleyman Demirel Üniversitesi Fen Dergisi

Publication Year:

  • 2010

Key Words:

Keywords (Original Language):

Author NameUniversity of AuthorFaculty of Author
Abstract (2. Language): 
The magnitude of one bond 1JCH 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 1JCH 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.
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Abstract (Original Language): 
1-Fenilpiperazin (pp) molekülünün proton çiftlenimli 13C ve 15N NMR spektrumları ilk kez elde edilmiştir. Fenilpiperin (C10H14N2) molekülünün 15N NMR kimyasal kayma değerleri ve 1JCH 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.
FULL TEXT (PDF): 
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  • 1
98-102
  • Turkish

REFERENCES

References: 

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Cemal Parlak e-posta: cparlak@anadolu.edu.tr

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