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Classical H-NMR shielding calculations with the program SHIFT and conformational analysis of three cyclophanes

✍ Scribed by Volker Rüdiger; Hans-Jörg Schneider

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 81 KB
Volume: 38
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(200002)38:2<85::aid-mrc600>3.0.co;2-z

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✦ Synopsis

A computer program SHIFT for evaluating NMR shielding variations on the basis of classical equations describing anisotropy, linear and square electric effects and also sterically induced charge separations is presented. Application of the program is illustrated with the conformational analysis of three cyclophanes.