Energy, geometry and NMR chemical shifts of dimethyldioxirane

✍ Scribed by Dieter Cremer; Michael Schindler

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 389 KB
• Volume: 133
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)87070-7

✦ Synopsis

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 shifts published recently for dimethyldioxirane.