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

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Published/Copyright: January 7, 2017
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 232 Issue 4

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.

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

Funding source: Russian Science Foundation

Award Identifier / Grant number: 14-43-00017

Funding statement: 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.

Acknowledgments

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.

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Supplemental Material:

The online version of this article (DOI: 10.1515/zkri-2016-2018) offers supplementary material, available to authorized users.

Received: 2016-11-3
Accepted: 2016-11-24
Published Online: 2017-1-7
Published in Print: 2017-4-1

©2017 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Graphical Synopsis
  3. Inorganic Crystal Structures
  4. On the autocorrelation method of external parameter depending data-sets
  5. Comparison of experimental and theoretical results for the structure and elastic properties of moganite
  6. Organic and Metalorganic Crystal Structures
  7. Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate
  8. Intermolecular hydrogen bonding H···Cl− in the solid palladium(II)-diaminocarbene complexes
  9. Competition between intermolecular hydrogen bonding and stacking in the crystals of 4-Hydroxy-N-(pyridin-2-yl)-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamides
  10. Structural studies of (E)-2-(benzylidene)- 2,3-dihydro-1H-inden-1-one derivatives: crystal structures and Hirshfeld surface analysis
  11. Corrigendum
  12. Corrigendum to: On the unit cell volume expansion in homogeneous series of isotypic structures of “ionic” inorganic compounds
https://doi.org/10.1515/zkri-2016-2018
Keywords for this article
acyclic diaminocarbene; intermolecular hydrogen bonding; palladium complexes; QTAIM

Articles in the same Issue

  1. Frontmatter
  2. Graphical Synopsis
  3. Inorganic Crystal Structures
  4. On the autocorrelation method of external parameter depending data-sets
  5. Comparison of experimental and theoretical results for the structure and elastic properties of moganite
  6. Organic and Metalorganic Crystal Structures
  7. Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate
  8. Intermolecular hydrogen bonding H···Cl− in the solid palladium(II)-diaminocarbene complexes
  9. Competition between intermolecular hydrogen bonding and stacking in the crystals of 4-Hydroxy-N-(pyridin-2-yl)-2,2-dioxo-1H-2λ6,1-benzothiazine-3-carboxamides
  10. Structural studies of (E)-2-(benzylidene)- 2,3-dihydro-1H-inden-1-one derivatives: crystal structures and Hirshfeld surface analysis
  11. Corrigendum
  12. Corrigendum to: On the unit cell volume expansion in homogeneous series of isotypic structures of “ionic” inorganic compounds
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