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Cluster Models and ab Initio Calculations of 19 F NMR Isotropic Chemical Shifts for Inorganic Fluorides

✍ Scribed by Body, Monique; Silly, Gilles; Legein, Christophe; Buzaré, Jean-Yves


Book ID
127032994
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
295 KB
Volume
109
Category
Article
ISSN
0022-3654

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## Abstract __Ab initio__ NMR shieldings, based on the Hansen and Bouman theory, were calculated for some polyene compounds in order to apply the method to retinal proteins. It is shown that the __ab initio__ results reproduce well the magnetic properties peculiar to the polyene ^13^C chemical shif