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Multinuclear magnetic resonance studies of fluoronitroanilines
Author(s) -
Gierczyk Błażej,
NowakWydra Barbara,
Mielcarek Aleksandra,
Zalas Maciej,
Grajewski Jakub
Publication year - 2009
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.2462
Subject(s) - chemistry , density functional theory , atom (system on chip) , character (mathematics) , nuclear magnetic resonance , nmr spectra database , spectral line , computational chemistry , resonance (particle physics) , nuclear magnetic resonance spectroscopy , crystallography , stereochemistry , atomic physics , quantum mechanics , physics , geometry , mathematics , computer science , embedded system
Ten fluoronitroanilines have been synthesized and the 1 H, 13 C, 15 N and, 19 F NMR spectra of these compounds have been recorded and fully assigned. Density functional theory(DFT) calculations have been performed for all compounds studied. Experimental and theoretical results are compared and the structure and atom character influence on the accuracy of the calculation discussed. Copyright © 2009 John Wiley & Sons, Ltd.