Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine

PARLAK C., Alver O., ŞENYEL M.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.69, sa.4, ss.1252-1256, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 69 Sayı: 4
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.07.011
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1252-1256
  • Anahtar Kelimeler: 4-(3-cyclohexen-1-yl)pyridine, NMR spectra, HF, DFT, CHEMICAL-SHIFT CALCULATIONS, C-13, DFT, COMPLEX, GIAO, H-1
  • Anadolu Üniversitesi Adresli: Evet

Özet

H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 4-(3-cyclohexen-1-yl)pyridine (4-Chpy) have been reported for the first time. H-1 and C-13 NMR chemical shifts of 4-Chpy (C11H13N) have been calculated by means of the Hartree-Fock (HF) and Beeke-3-Lee-Yang-parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicate that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties. (c) 2007 Elsevier B.V. All rights reserved.