Carbonyl-ene reactions catalyzed by bis(oxazoline) copper (II) complexes proceed by a facile stepwise mechanism: DFT and ONIOM (DFT:PM3) studies

Journal of the American Chemical Society

Volumn 125, Issue 3, 2003, Pages 628-629

  Morao, Iñaki ^a   McNamara, Jonathan P ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYL DERIVATIVE; COPPER COMPLEX; OXAZOLINE DERIVATIVE;

ARTICLE; CALCULATION; CATALYSIS; CATALYST; COMPLEX FORMATION; CRYSTALLOGRAPHY; DENSITY; OXIDATION; REACTION ANALYSIS;

EID: 84962424492     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja027326n     Document Type: Article

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44. For all total energies, ball-and-stick structures, and Cartesian coordinates (endo and exo approaches) at both levels of theory see Supporting Information. The uncatalyzed reaction mechanism is a concerted pericyclic pathway with no energetic preference between endo and exo approaches (see Supporting Information).
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