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Theoretical Chemistry Accounts

, Volume 120, Issue 4–6, pp 385–393 | Cite as

MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions

  • David Quiñonero
  • Antonio FronteraEmail author
  • Daniel Escudero
  • Pablo Ballester
  • Antoni Costa
  • Pere M. Deyà
Regular Article

Abstract

In this manuscript we report high level ab initio calculations [RI-MP2(full)/aug-cc-pVDZ] and experimental evidence that demonstrate that important synergistic effects between two relevant non covalent interactions that are omnipresent in biological systems, i.e., π–π and X–H/π interactions (X = C,N,O), occur when the interactions coexist in the same complex. In particular, we study how the π–π interaction influences the X–H/π interaction and vice versa by computing the genuine non additivity energies of the ternary X–H/π–π complexes.

Keywords

Non covalent interactions Synergistic effects Stacking C–H/π interaction 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • David Quiñonero
    • 1
  • Antonio Frontera
    • 1
    Email author
  • Daniel Escudero
    • 1
  • Pablo Ballester
    • 2
  • Antoni Costa
    • 1
  • Pere M. Deyà
    • 1
  1. 1.Department of ChemistryUniversitat de les Illes BalearsPalma de MallorcaSpain
  2. 2.ICREA and Institute of Chemical Research of Catalonia (ICIQ)TarragonaSpain

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