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Ab initio study of halogenated diphenyl ethers. NMR chemical shift prediction
Author(s) -
Eloranta Jussi,
Hu Jiwei,
Suontamo Reijo,
Kolehmainen Erkki,
Knuutinen Juha
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/1097-458x(200012)38:12<987::aid-mrc767>3.0.co;2-1
Subject(s) - chemical shift , chemistry , computational chemistry , carbon 13 nmr , ab initio , molecule , isotropy , proton , organic chemistry , physics , quantum mechanics
The geometries of five diphenyl ethers were fully optimized at the B3LYP/6–31G(d) level. Using HF‐ and DFT‐GIAO methods, isotropic NMR shielding tensors of these molecules were computed. The calculated 13 C, 1 H and 17 O NMR chemical shifts are dependent on the model chemistry applied. Comparison of the calculated shifts with the experimental values revealed that B3LYP/6–31G(d,p) produced best results for proton chemical shifts, HF/6–31G(d,p) for 13 C and HF/6–311 + G(2d,p) for 17 O. No single method appears satisfactory for calculation of all the chemical shifts. Copyright © 2000 John Wiley & Sons, Ltd.