3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

• Published in: Catalysis science & technology Vol. 2; no. 8; pp. 1694 - 1704
• Main Authors: Aguado-Ullate, Sonia, Guasch, Laura, Urbano-Cuadrado, Manuel, Bo, Carles, Carbó, Jorge J.
• Format: Journal Article
• Language: English
• Published: 01.01.2012
• Subjects: Catalysts; Catalytic activity; Curvature; Ligands; Mathematical models; Olefins; Styrenes; Three dimensional

This paper describes the development of quantitative structure-enantioselectivity and-activity relationships for the asymmetric hydroformylation of styrene by Rh-diphosphane. We used 3D steric- and electrostatic-type interaction fields derived from DFT calculations, and generated alignment-independe...