Energy, geometry and NMR chemical shifts
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Dieter Cremer; Michael Schindler
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Article
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1987
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Elsevier Science
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English
β 389 KB
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