The magnetic exchange interaction via N–H⋯O-bonding in copper(II) complex with 1-phenyl-3-methyl-4-formylpyrazol-5-one 2-quinolylhydrazone

Intermolecular exchange coupling (2J=−3.25cm−1) between copper(II) centers through unusually long superexchange pathway Cu–N–N⋯H–O–C–O–Cu is studied experimentally (XRD, ESR and magnetic susceptibility measurements) and DFT modeling. •Antiferromagnetic exchange coupling between Cu(II) centers is fou...

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Bibliographic Details
Published in:	Inorganica Chimica Acta Vol. 405; pp. 169 - 175
Main Authors:	Levchenkov, Sergey I., Shcherbakov, Igor N., Popov, Leonid D., Lukov, Vladimir V., Minin, Vadim V., Starikova, Zoya A., Ivannikova, Elena V., Tsaturyan, Arshak A., Kogan, Victor A.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 24-08-2013
Subjects:	Copper complexes DFT calculations Exchange interaction X-ray crystal structure X-ray crystal structure ISQQLQPGGRJSDK-UHFFFAOYSA-L XFIGDWGIRQTUIY-UHFFFAOYSA-N Exchange interaction DFT calculations Copper complexes
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Summary:	Intermolecular exchange coupling (2J=−3.25cm−1) between copper(II) centers through unusually long superexchange pathway Cu–N–N⋯H–O–C–O–Cu is studied experimentally (XRD, ESR and magnetic susceptibility measurements) and DFT modeling. •Antiferromagnetic exchange coupling between Cu(II) centers is found in crystals of mononuclear Cu(II) complex.•Intermolecular exchange coupling between Cu(II) centers is attributed to NH⋯O hydrogen bonding.•DFT–BS modeling of exchange interaction is used to support the proposed superexchange pathway. The mononuclear copper(II) complex [CuL(CH3COO)], where L is monoanion of 1-phenyl-3-methyl-4-formylpyrazol-5-one 2-quinolylhydrazone has been synthesized. The weak intermolecular antiferromagnetic exchange interaction between copper(II) ions has been determined with the data of ESR spectroscopy and cryomagnetic measurements (2J=−3.25cm−1). XRD data in combination with DFT calculations of exchange parameter within broken symmetry approach indicates that intermolecular exchange coupling is going through NH⋯O hydrogen bonds in centrosymmetric H-bonded dimers.
ISSN:	0020-1693 1873-3255
DOI:	10.1016/j.ica.2013.05.032