Polyhedron

Conformational flexibility of palladium BINAP complexes explored by X-ray analyses and DFT studies

AC Véron, M Felber, O Blacque, B Spingler

Index: Veron, Anna C.; Felber, Michael; Blacque, Olivier; Spingler, Bernhard Polyhedron, 2013 , vol. 52, p. 102 - 105

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Citation Number: 2

Abstract

Several crystal structures and a theoretical DFT structure of the important catalyst (BINAP) PdCl2 (BINAP: 2, 2′-bis (diphenylphosphino)-1, 1′-binaphthyl) have been determined. The conformational flexibilities of the BINAP backbone and of the phenyl rings do not seem to be coupled. Two novel parameter have been introduced that define the Π–Π stacking between the phenyl and biaryl rings in systems similar to the BINAP ligand, as well as the ...