Bowing to the Pressure of π⋅⋅⋅π Interactions: Bending of Phenyl Rings in a Palladium(II) Thioether Crown Complex. Issue 19 (8th April 2013)

• Record Type: Journal Article
• Authors: Wong, Henry L. S.; Allan, David R.; Champness, Neil R.; McMaster, Jonathan; Schröder, Martin; Blake, Alexander J.
• Is Part Of: Angewandte Chemie international edition. Volume 52:Issue 19(2013)
• Page Start: 5093
• Page End: 5095
• Publication Date: 2013-04-08
• Subjects: density functional calculations -- Hirshfeld surface analysis -- palladium -- high‐pressure crystallography -- structure elucidation; Chemistry -- Periodicals; 540
• DOI: 10.1002/anie.201209845
• Languages: English
• ISSNs: 1433-7851

Abstract

Abstract : Compression of a parallel four‐fold phenyl embrace involving two cations in [Pd([9]aneS3 )(PPh3 )2 ](PF6 )2 ([9]aneS3 =1, 4, 7‐trithiacyclononane) leads to π⋅⋅⋅π stacking interactions and concomitant pyramidalization at the ipso carbon atom of one of the phenyl rings. These pressure‐induced transformations have been rationalized by Hirshfeld surface analysis, density functional calculations and natural bond orbital analysis.