Isomerism of (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes: a comparison between experiment and theory

doi:10.1016/S0022-328X(01)01308-0

Journal of Organometallic Chemistry

Volume 641, Issues 1–2, 4 January 2002, Pages 67-70

Dedicated to Professor Rolf Gleiter on the occasion of his 65th birthday

https://doi.org/10.1016/S0022-328X(01)01308-0 Get rights and content

Abstract

Conformational analyses of two (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes were carried out using QM/MM computations and a self-consistent reaction field (SCRF) solvation model. The computed isomer ratios and geometries are in good agreement with experimental NMR and X-ray data.

(π-Allyl)Pd complexes of chiral phosphinooxazoline (PHOX) ligands, derived from α-amino acids, are widely used in Pd-catalyzed asymmetric allylic substitutions. Conformational analyses of two (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes were carried out using hybrid QM/MM computations and a self-consistent reaction field (SCRF) solvation model. The computed isomer ratios and geometries are in good agreement with experimental NMR and X-ray data.

Section snippets

Supplementary material

Crystallographic data for the structural analysis have been deposited with the Cambridge Crystallographic Data Centre, CCDC nos. 155381 and 155382 for compounds [(π-1,3-dimethylallyl)(1)Pd]ClO₄ and[(π-1,3-dimethylallyl)(2)Pd]ClO₄, respectively. Copies of this information may be obtained free of charge from The Director, CCDC, 12 Union Road, Cambridge CB2 1EZ, UK (Fax: +44-1223-336033; e-mail: [email protected] or www: http://www.ccdc.cam.ac.uk).

Acknowledgements

This work was supported by the Deutsche Forschungsgemeinschaft (SFB 247 and DFG-Habilitationsstipendium for B.G.) and the Fonds der Chemischen Industrie.

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Isomerism of (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes: a comparison between experiment and theory

Abstract

Section snippets

Supplementary material

Acknowledgements

J. Organomet. Chem.

Acc. Chem. Res.

Chem. Eur. J.

J. Organomet. Chem.

J. Org. Chem.

J. Org. Chem.

Eur. J. Org. Chem.

Chem. Rev.

Int. J. Quantum Chem.

Organometallics

Organometallics

Organometallics

Organometallics