Molecular structure, NMR analyses, density functional theory and ab initio Hartree-Fock calculations of 4,4 '-diaminooctafluorobiphenyl


Parlak C. , Alver O., Baglayan O., Senyel M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.891, ss.151-156, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 891
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.molstruc.2008.03.031
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.151-156

Özet

H-1 and F-19 MAS, C-13 and N-15 CP/MAS NMR and liquid phase NMR spectra of 4,4'-diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. H-1, C-13 and N-15 NMR chemical shifts of DAOFB (C12H4F8N2) have been Calculated by means of the Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties. (c) 2008 Elsevier B.V. All rights reserved.