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Remarkably Large Geometry Dependence of 57Fe NMR Chemical Shifts

✍ Scribed by Michael Bühl; Frank T. Mauschick; Frank Terstegen; Bernd Wrackmeyer


Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
111 KB
Volume
41
Category
Article
ISSN
0044-8249

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Ab initio calculations suggest that dimethyldioxirane is more stable than dioxirane by 2 1 kcaYmo1. The electronic structure and geometry of the former, however, provide no evidence for increased kinetic stability. Calculated "C NMR chemical shifts for the two compounds differ considerably from shif