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


Veron, Anna C; Felber, Michael; Blacque, Olivier; Spingler, Bernhard (2013). Conformational flexibility of palladium BINAP complexes explored by X-ray analyses and DFT studies. Polyhedron, 52(SI):102-105.

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 Pi-Pi stacking between the phenyl and biaryl rings in systems similar to the BINAP ligand, as well as the delta angle that is sensitive to the important interaction of the exchangeable ligands of the palladium with the equatorial phenyl rings of the BINAP. Furthermore, the calculated bite angle is 3 degrees larger than the experimentally determined bite angles. (C) 2012 Elsevier Ltd. All rights reserved.

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 Pi-Pi stacking between the phenyl and biaryl rings in systems similar to the BINAP ligand, as well as the delta angle that is sensitive to the important interaction of the exchangeable ligands of the palladium with the equatorial phenyl rings of the BINAP. Furthermore, the calculated bite angle is 3 degrees larger than the experimentally determined bite angles. (C) 2012 Elsevier Ltd. All rights reserved.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Uncontrolled Keywords:BINAP; Bite angle; Conformational freedom; DFT; Palladium (II) complexes; X-ray crystal structure
Language:English
Date:2013
Deposited On:15 Jul 2013 08:23
Last Modified:05 Apr 2016 16:52
Publisher:Elsevier
ISSN:0277-5387
Publisher DOI:https://doi.org/10.1016/j.poly.2012.11.016

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