The mechanism of the isomerization of allyl alcohols by the 1,3transposition of a hydroxy group, which is catalyzed by transition metal complexes in a high oxidation state, has been investigated by ab initio quantum chemical calculations for a trioxorhenium catalyst. The calculations point to a cycl
An ab initio Investigation of the Mechanism of Ester Reduction
β Scribed by Pietro Cremaschi; Gabriele Morosi; Prof. Dr. Massimo Simonetta
- Publisher
- John Wiley and Sons
- Year
- 1981
- Tongue
- English
- Weight
- 243 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0044-8249
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β¦ Synopsis
Acidic solutions containing more than lo-' mol/L H2S became somewhat turbid, presumably due to formation of colloidal sulfur. It was found, however, that this did not significantly influence the results of pulse experiments. a) D .
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The electronic structure of transition metal containing molecules are extremely complicated and extensive calculations are required for reliable descriptions. In spite of this the results can often be interpreted in simple terms. The electronic structure of PdC is consistent with the molecular orbit