DFT studies on the reaction of CO2 with allyl-bridged dinuclear palladium(I) complexes
β Scribed by Meiyan Wang; Ting Fan; Zhenyang Lin
- Book ID
- 113856555
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 502 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0277-5387
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π SIMILAR VOLUMES
The mechanism of the allylic oxidation of 2-methyl-2-butene with selenium dioxide has been investigated by ab initio quantum mechanics. Transition states for two major steps (an ene reaction and a [2,3]-sigmatropic rearrangement) of this reaction have been optimized by the B3LYP/6-311+G(d,p) method.
The regioselectivity of the reaction of 1-(thiophenyl)-(Li-6), 1-(phenylsulfinyl)-(Li-12), 1-(phenylsulfonyl)-(Li-15) and 1-(diethoxyphosphoryl)allyllithium (Li-18) with CO 2 , PhNCO and PhNCS is investigated. Carboxylation of the allyl sulfide 6 and the allyl sulfoxide 12 proceeds with low regiosel