| dc.creator |
Alver, Özgür |
|
| dc.creator |
Parlak, Cemal |
|
| dc.date |
2010-06-27T00:00:00Z |
|
| dc.date.accessioned |
2019-07-09T11:48:14Z |
|
| dc.date.available |
2019-07-09T11:48:14Z |
|
| dc.identifier |
http://dergipark.org.tr/sdufeffd/issue/11271/134697 |
|
| dc.identifier |
|
|
| dc.identifier.uri |
http://acikerisim.sdu.edu.tr/xmlui/handle/123456789/45605 |
|
| dc.description |
Abstract: 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 theexperimental and theoretical results indicates that DFT/B3LYP method is in good agreement with the experimental data for predicting NMR properties.Key words: 1-Phenylpiperazine, NMR, coupling constant, DFT, B3LYP.1-Fenilpiperazinin 15N NMR ve 1JCH Spin-Spin ÇiftlenimSabitlerinin Deneysel ve Kuramsal Olarak İncelenmesiÖzet: 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 yöntemikullanılarak hesaplanmıştır. Deneysel ve kuramsal sonuçlar arasındaki karşılaştırma tahmin edilen NMR özellikleri için DFT/B3LYP yönteminin deneysel veriler ile uyum içerisinde olduğunu göstermektedir.Anahtar kelimeler: 1-Fenilpiperazin, NMR, çiftlenim sabiti, DFT, B3LYP. |
|
| dc.format |
application/pdf |
|
| dc.language |
en |
|
| dc.publisher |
Süleyman Demirel University |
|
| dc.publisher |
Süleyman Demirel Üniversitesi |
|
| dc.relation |
http://dergipark.org.tr/download/article-file/116315 |
|
| dc.source |
Volume: 5, Issue: 1
98-102 |
en-US |
| dc.source |
1306-7575 |
|
| dc.subject |
1-Fenilpiperazin, NMR, çiftlenim sabiti, DFT, B3LYP |
|
| dc.title |
Experimental and Theoretical 15N NMR and 1JCH Spin-Spin Coupling Constants Investigation of 1-Phenylpiperazine |
en-US |
| dc.type |
info:eu-repo/semantics/article |
|