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Bowing to the Pressure of π⋅⋅⋅π Interactions: Bending of Phenyl Rings in a Palladium(II) Thioether Crown Complex
Author(s) -
Wong Henry L. S.,
Allan David R.,
Champness Neil R.,
McMaster Jonathan,
Schröder Martin,
Blake Alexander J.
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201209845
Subject(s) - thioether , palladium , stacking , chemistry , crystallography , stereochemistry , computational chemistry , computer science , organic chemistry , catalysis
Compression of a parallel four‐fold phenyl embrace involving two cations in [Pd([9]aneS 3 )(PPh 3 ) 2 ](PF 6 ) 2 ([9]aneS 3 =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.