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Crystal Packing in Di‐(μ‐OH)‐ ortho ‐palladated Complexes – A DFT Insight into the Molecular Structure and Solid‐State Interactions
Author(s) -
Pérez Jose,
Espinosa Arturo,
Galiana Jose M.,
Pérez Eduardo,
Serrano Jose L.,
Cabeza Aurelio,
Aranda Miguel A. G.
Publication year - 2008
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200800383
Subject(s) - chemistry , trimer , crystallography , crystal structure , ab initio , molecule , hydrogen bond , ab initio quantum chemistry methods , solid state , x ray crystallography , density functional theory , powder diffraction , diffraction , computational chemistry , dimer , organic chemistry , physics , optics
The crystal structures of [Pd(μ‐OH)(C∧N)] 2 [C∧N = phpy = 2‐(2‐pyridyl)phenyl ( 1 ), C∧N = bzq = 7,8‐benzoquinolin‐10‐yl ( 2 )] have been elucidated by ab initio X‐ray powder diffraction methodology with monochromatic Cu‐ K α 1 radiation. The crystal structures have been refined by the Rietveld method. Both complexes exhibit a planar conformation in the solid state (which is the most frequent for this type of compounds as found in the Cambridge Structural Database). In compound 1 , three molecules are stacked in an overlappingparallel orientation. DFT calculations reveal that hydrogen bonds and Pd ··· Pd interactions are the reasons for the stability of this “trimer”. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)