A combined QM/MM method for the determination of regioselectivities in rhodium-catalyzed hydroformylation

Organometallics

Volumn 17, Issue 22, 1998, Pages 4828-4834

  Gleich, Dieter ^a   Schmid, Rochus ^b   Herrmann, Wolfgang A ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000359401     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om980459q     Document Type: Article

References (46)

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43. In ref 15, square pyramidal transition-state geometries of complexes with only one coordinated phosphine have been reported. However, the line between "approximately trigonal bipyramidal" and "square pyramidal" generally is not sharp, and the transition-state geometries of complexes with two equatorially coordinated phosphines are indeed rather trigonal bipyramidal (cf. Figure 1).
44. In our calculations, the (R)-enantiomers of 5/6 and arrangement ae-1 of 4 (cf. Scheme 3) were taken.
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46. For the calculation of regioselectivities, Casey and co-workers used only the iso- or n-transition state that was lower in energy. On the contrary, we used both iso- and n-transition states (see text).