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Classical H‐NMR shielding calculations with the program SHIFT and conformational analysis of three cyclophanes
Author(s) -
Rüdiger Volker,
Schneider HansJörg
Publication year - 2000
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/(sici)1097-458x(200002)38:2<85::aid-mrc600>3.0.co;2-z
Subject(s) - chemistry , electromagnetic shielding , steric effects , anisotropy , shielding effect , computational chemistry , crystallography , stereochemistry , organic chemistry , quantum mechanics , physics , layer (electronics)
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. Copyright © 2000 John Wiley & Sons, Ltd.