Crystal Packing in Di‐(μ‐OH)‐ ortho ‐palladated Complexes – A DFT Insight into the Molecular Structure and Solid‐State Interactions | Zendy

Pérez Jose | Zendy; Espinosa Arturo | Zendy; Galiana Jose M. | Zendy; Pérez Eduardo | Zendy; Serrano Jose L. | Zendy; Cabeza Aurelio | Zendy; Aranda Miguel A. G. | Zendy

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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)

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