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The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions

  • Dušan N. Sredojević
  • Predrag V. Petrović
  • Goran V. Janjić
  • Edward N. Brothers
  • Michael B. Hall
  • Snežana D. ZarićEmail author
Original Paper

Abstract

The strength of the stacking interactions in the bipy complexes of nickel, palladium, and platinum, [M(CN)2 bipy]2 (M = Ni, Pd, Pt), was calculated using the ωB97xD/def2-TZVP method. The results show that for all considered geometries, interactions are the strongest for platinum, and weakest for nickel complexes, as a result of higher dispersion contributions of platinum over the palladium and nickel complexes. It was also shown that strength of interactions considerably rises with an increase of the stacking overlap area. As a consequence of the favorable electrostatic term, the strength of interactions also rises when metal atom and cyano ligands are involved in the overlap with bipy ligand. The strongest interaction was calculated in the platinum complex, for the geometry that has overlap of metal and cyano ligands with bipy ligand with an energy of -39.80 kcal mol-1. The energies for similar geometries of palladium and nickel complexes are -34.60 and -32.45 kcal mol-1. These energies, remarkably, exceed the strength of the stacking interactions between organic aromatic molecules. These results can be of importance in all systems with stacking interactions, from materials to biomolecules.

Keywords

Bipy complexes DFT calculations Interaction energy Stacking interactions 

Notes

Acknowledgments

We acknowledge financial support from the Qatar National Research Fund under NPRP Grant No. 05-318-1-063 and Serbian Ministry of Education, Science and Technological Development (Grant 172065). Computer time was provided by the TAMUQ Supercomputer Facility.

Supplementary material

894_2015_2888_MOESM1_ESM.pdf (215 kb)
ESM 1 (PDF 215 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  • Dušan N. Sredojević
    • 1
    • 2
  • Predrag V. Petrović
    • 1
    • 2
  • Goran V. Janjić
    • 3
  • Edward N. Brothers
    • 1
  • Michael B. Hall
    • 4
  • Snežana D. Zarić
    • 1
    • 5
    Email author
  1. 1.Department of ChemistryTexas A&M University at QatarDohaQatar
  2. 2.Innovation CenterDepartment of ChemistryBelgradeSerbia
  3. 3.Institute of Chemistry, Technology and Metallurgy, Njegoseva 12University of BelgradeBelgradeSerbia
  4. 4.Department of ChemistryTexas A&M University College StationTexasUSA
  5. 5.Department of ChemistryUniversity of BelgradeBelgradeSerbia

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