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Prediction of Nitrogen and Oxygen NMR Chemical Shifts in Organic Compounds by Density Functional Theory

โœ Scribed by Olsson, Lars; Cremer, Dieter


Book ID
121333043
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
758 KB
Volume
100
Category
Article
ISSN
0022-3654

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The conceptual and numerical problems involved in the computation of reliable NMR chemical shifts for molecules in condensed phases are analyzed with reference to a number of case studies ranging from aromatic compounds in low-polarity solvents to carbonyl and amidic models in aqueous solution and t