Title of article
Isomerism of (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes: a comparison between experiment and theory
Author/Authors
Jordi V?zquez، نويسنده , , Bernd Goldfuss، نويسنده , , Günter Helmchen، نويسنده ,
Issue Information
دوفصلنامه با شماره پیاپی سال 2002
Pages
4
From page
67
To page
70
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.
Keywords
Palladium , Quantum chemical calculations , ?-Allyl complexes
Journal title
Journal of Organometallic Chemistry
Serial Year
2002
Journal title
Journal of Organometallic Chemistry
Record number
1373633
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