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Calculations of the IR Intensities of Absorption Bands by the Hartree–Fock (ab initio) and Density-Functional Methods

✍ Scribed by L. A. Gribov; E. V. Alekseev


Book ID
111549329
Publisher
Springer US
Year
2003
Tongue
English
Weight
62 KB
Volume
70
Category
Article
ISSN
0021-9037

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C and 15 N CP/MAS NMR and liquid phase NMR spectra of 4,4 0 -diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. 1 H, 13 C and 15 N NMR chemical shifts of DAOFB (C 12 H 4 F 8 N 2 ) have been calculated by means of the Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density f