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Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts

✍ Scribed by B. Civalleri; E. Garrone; P. Ugliengo


Book ID
108312699
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
234 KB
Volume
299
Category
Article
ISSN
0009-2614

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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