Molecular structure, NMR analyses, density functional theory and ab initio Hartree-Fock calculations of 4,4 '-diaminooctafluorobiphenyl
Articles > Article ยท 2008
Authors: Cemal PARLAK, Oezguer Alver, Oezge Baglayan, Mustafa Senyel
JOURNAL OF MOLECULAR STRUCTURE, Journal Indexed in SCI Expanded, International, 2008, vol 891, pp 151-156
DOI: 10.1016/j.molstruc.2008.03.031
Summary
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.