http://www.cnr.it/ontology/cnr/individuo/prodotto/ID170054
A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst (Articolo in rivista)
- Type
- Label
- A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1002/chem.200902110 (literal)
- Alternative label
Naso F., Capozzi M.A.M., Bottoni A., Calvaresi M., Bertolasi V., Capitelli F., Cardellicchio C. (2009)
A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst
in Chemistry (Weinh., Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Naso F., Capozzi M.A.M., Bottoni A., Calvaresi M., Bertolasi V., Capitelli F., Cardellicchio C. (literal)
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- -Dip. di Chimica and CNR ICCOM, Bari
-Dip. di Scienze Agroalimentari, Chimica e Difesa Vegetale, Univ. di Foggia
-Dip. di Chimica G. Ciamician, Univ. di Bologna
-Dip. di Chimica and Centro si Strutturistica Diffrattometrica, Univ. di Ferrara
-CNR-Istituto di Cristallografia, Sede di Bari (literal)
- Titolo
- A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst (literal)
- Abstract
- An experimental investigation of the enantioselective oxidation of aryl benzyl sulfides by tort-butyl hydroperoxide in the presence of a titanium/hydrobenzoin catalyst has shown that these sulfides are ideal substrates for this catalytic system, with negligible interference by the substituents on the aryl groups. A reaction mechanism based on DFT computations has been proposed. The DFT MPWB1K functional was used in the theoretical investigation to account for weak hydrogen-bonding and pi interactions. The computed reaction profile explains the experimentally observed enantioselectivity, which is determined by the thermodynamics of the first phase of the reaction. A detailed discussion of the hydrogen-bonding and pi interactions that drive the reaction along the observed stereochemical path is given. (literal)
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