Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1410598 | Journal of Molecular Structure | 2008 | 6 Pages |
Abstract
1H and 19F MAS, 13C and 15N CP/MAS NMR and liquid phase NMR spectra of 4,4′-diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. 1H, 13C and 15N 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Cemal Parlak, Özgür Alver, Özge Bağlayan, Mustafa Şenyel,