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Zeitschrift für Kristallographie - Crystalline Materials

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Volume 232, Issue 4 (Apr 2017)

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Intermolecular hydrogen bonding H···Cl in the solid palladium(II)-diaminocarbene complexes

Mikhail A. Kinzhalov
  • Corresponding author
  • Saint Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg 199034, Russian Federation
  • Email:
/ Alexander S. Novikov
  • Saint Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg 199034, Russian Federation
/ Alexander N. Chernyshev
  • Department of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, Finland
/ Vitalii V. Suslonov
  • Saint Petersburg State University, Universitetskaya Nab. 7/9, St. Petersburg 199034, Russian Federation
Published Online: 2017-01-07 | DOI: https://doi.org/10.1515/zkri-2016-2018

Abstract

Weak intermolecular non-covalent H···Cl interactions in the solid chelated palladium(II)-diaminocarbene complex cis-[PdCl(CNXyl){C(NHXyl)=NHC6H2Me2NH2}]Cl (3; Xyl=2,6-Me2C6H3) were studied by XRD followed by appropriate DFT calculations. The N–H···Cl contacts for both NH groups in the carbene moiety are different (N1–H···Cl2 3.5258(19), N2–H···Cl2 3.0797(17) Å). The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader’s theory (QTAIM method) were performed for a model cluster of the carbene complex 3. The theoretical data confirmed that the strength of intermolecular HB H···Cl is different for two NH-protons of the carbene fragment. The influence of crystal packing effects on the formation of hydrogen bonds in the cluster of 3 is noticeable.

This article offers supplementary material which is provided at the end of the article.

Keywords: acyclic diaminocarbene; intermolecular hydrogen bonding; palladium complexes; QTAIM

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About the article

Received: 2016-11-03

Accepted: 2016-11-24

Published Online: 2017-01-07

Published in Print: 2017-04-01


Funding Source: Russian Science Foundation

Award identifier / Grant number: 14-43-00017

This work was supported by the Russian Science Foundation (grant 14-43-00017). XRD studies were performed at the Center for X-ray Diffraction Studies of Saint Petersburg State University. The authors declare no competing financial interests.


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2016-2018. Export Citation

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