کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238351 | 1495286 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study](/preview/png/1238351.png)
چکیده انگلیسی
FT-IR and 1H, 13C, DEPT, COSY, NOESY, HETCOR, INADEQUATE NMR spectra of 1-phenylpiperazine (pp) have been reported for the first time except for its 1H NMR spectrum. The vibrational frequencies and 1H, 13C NMR chemical shifts of pp (C10H14N2) have been calculated by means of the Hartree–Fock (HF) and Becke–Lee–Yang–Parr (BLYP) or Becke-3-Lee–Yang–Parr (B3LYP) density functional methods with 6-31G(d) and 6-31G(d,p) basis sets, respectively. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF and BLYP approach for predicting vibrational frequencies and NMR properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issues 3–4, July 2007, Pages 793–801
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issues 3–4, July 2007, Pages 793–801
نویسندگان
Özgür Alver, Cemal Parlak, Mustafa Şenyel,