Special Catalysts and Processes: Section 3.2.7–3.2.14.7

Schultz, Carsten; Grger, Harald; Dinkel, Carlo; Drauz, Karlheinz; Waldmann, Herbert

doi:10.1002/9783527618231.ch3d

Applied Homogeneous Catalysis With Organometallic Compounds 2002

DOI: 10.1002/9783527618231.ch3d

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Special Catalysts and Processes: Section 3.2.7–3.2.14.7

Carsten Schultz¹,

Harald Grger²,

Carlo Dinkel³

et al.

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2011

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Ruthenium(IV)‐Catalyzed Isomerization of the CC Bond of O‐Allylic Substrates: A Theoretical and Experimental Study

Varela‐Álvarez

Sordo

Piedra

et al. 2011

Chemistry A European J

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A general mechanism to rationalize Ru(IV) -catalyzed isomerization of the C=C bond in O-allylic substrates is proposed. Calculations supporting the proposed mechanism were performed at the MPWB1K/6-311+G(d,p)+SDD level of theory. All experimental observations in different solvents (water and THF) and under different pH conditions (neutral and basic) can be interpreted in terms of the new mechanism. Theoretical analysis of the transformation from precatalyst to catalyst led to structural identification of the active species in different media. The experimentally observed induction period is related to the magnitudes of the energy barriers computed for that process. The theoretical energy profile for the catalytic cycle requires application of relatively high temperatures, as is experimentally observed. Participation of a water molecule in the reaction coordinate is mechanistically essential when the reaction is carried out in aqueous medium. The new mechanistic proposal helped to develop a new experimental procedure for isomerization of allyl ethers to 1-propenyl ethers under neutral aqueous conditions. This process is an unique example of efficient and selective catalytic isomerization of allyl ethers in aqueous medium.

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Ruthenium(IV)‐Catalyzed Isomerization of the CC Bond of O‐Allylic Substrates: A Theoretical and Experimental Study

Varela‐Álvarez

Sordo

Piedra

et al. 2011

Chemistry A European J

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show abstract

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Special Catalysts and Processes: Section 3.2.7–3.2.14.7

Cited by 1 publication

References 361 publications

Ruthenium(IV)‐Catalyzed Isomerization of the CC Bond of O‐Allylic Substrates: A Theoretical and Experimental Study

Ruthenium(IV)‐Catalyzed Isomerization of the CC Bond of O‐Allylic Substrates: A Theoretical and Experimental Study

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