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NMR vs. molecular modelling. Part III—a DFT–GIAO study of a series of 2‐X‐fluorobenzenes
Author(s) -
Smith William B.
Publication year - 1999
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/(sici)1097-458x(199902)37:2<107::aid-mrc421>3.0.co;2-x
Subject(s) - chemistry , chemical shift , heteroatom , basis set , computational chemistry , isotropy , carbon 13 nmr , electromagnetic shielding , series (stratigraphy) , organic chemistry , density functional theory , ring (chemistry) , paleontology , biology , physics , quantum mechanics , electrical engineering , engineering
The isotropic magnetic shielding [σ IMS (ppm)] for a series of 2‐X‐fluorobenzenes was determined using the GIAO method and the BPW91/6–311G** basis set. Structures were optimized at the BPW91/6–31G* level. Fluorine chemical shifts were determined from a plot of the σ IMS vs . the experimental shifts; and 13 C chemical shifts were determined by substraction of the various σ IMS from that for TMS. Carbons with attached heteroatoms exhibited larger errors than unsubstituted carbons, suggesting that augmentation to higher basis sets might be appropriate for these carbons. Copyright © 1999 John Wiley & Sons, Ltd.