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Direct Investigation of Covalently Bound Chlorine in Organic Compounds by Solid‐State 35 Cl NMR Spectroscopy and Exact Spectral Line‐Shape Simulations
Author(s) -
Perras Frédéric A.,
Bryce David L.
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201200728
Subject(s) - chlorine , spectroscopy , nuclear magnetic resonance spectroscopy , covalent bond , line (geometry) , chemistry , solid state , isotopes of chlorine , analytical chemistry (journal) , spectral line , materials science , crystallography , physics , stereochemistry , organic chemistry , geometry , mathematics , quantum mechanics , astronomy
QUEST for chlorine : The chemical shifts and quadrupolar asymmetry parameters obtained from solid‐state 35 Cl NMR spectroscopy can be related to the nature of the ClC bond (see picture) and to the crystal packing environment of Cl atoms that are covalently bound to carbon atoms. A method for the exact calculation of the NMR spectra, named QUEST, was developed and used for the analysis of seven different compounds.