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A Quantum-Chemical Investigation of the Geometry and NMR Chemical Shifts of Bilirubin

✍ Scribed by T. Metzroth; M. Lenhart; J. Gauss


Publisher
Springer Vienna
Year
2008
Tongue
English
Weight
396 KB
Volume
33
Category
Article
ISSN
0937-9347

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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