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

PARLAK C., Alver O., Baglayan O., ŞENYEL M.

JOURNAL OF MOLECULAR STRUCTURE, vol.891, no.1-3, pp.151-156, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 891 Issue: 1-3
  • Publication Date: 2008
  • Doi Number: 10.1016/j.molstruc.2008.03.031
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.151-156
  • Keywords: 4,4 '-Diaminoocrafluorobiphenyl, CP/MAS, NMR spectra, HF, DFT, CHEMICAL-SHIFT CALCULATIONS, SOLID-STATE NMR, FT-IR, DYNAMICS, C-13, SPECTROSCOPY, COMPLEX, H-1, DFT, POLYLYSINE
  • Anadolu University Affiliated: Yes

Abstract

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.