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1 H– 1 H scalar coupling across two stacked aromatic rings: DFT calculations and experimental proof
Author(s) -
Bifulco Giuseppe,
Mangoni Alfonso
Publication year - 2008
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/mrc.2171
Subject(s) - chemistry , scalar (mathematics) , density functional theory , aromaticity , computational chemistry , coupling (piping) , crystallography , molecule , organic chemistry , geometry , mechanical engineering , mathematics , engineering
1 H– 1 H scalar coupling across two stacked (parallel and eclipsed) aromatic rings has been revealed through the 1D and 2D 1 H NMR analysis of a [2,2]paracyclophane and rationalized by means of density functional theory (DFT) calculation of the J values. Copyright © 2008 John Wiley & Sons, Ltd.
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