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

Add time:07/22/2019    Source:sciencedirect.com

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.

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