Journal of Molecular Modeling

, 24:258 | Cite as

Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation

  • Shyam Vinod Kumar Panneer
  • Mahesh Kumar Ravva
  • Brijesh Kumar Mishra
  • Venkatesan Subramanian
  • Narayanasami Sathyamurthy
Original Paper
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday


The structure and stability of various ternary complexes in which an extended aromatic system such as coronene interacts with ions/atoms/molecules on opposite faces of the π-electron cloud were investigated using ab initio calculations. By characterizing the nature of the intermolecular interactions using an energy decomposition analysis, it was shown that there is an interplay between various types of interactions and that there are co-operativity effects, particularly when different types of interactions coexist in the same system.

Graphical abstract

Weak OH-π, π-π and van der Waals-π ternary systems are stabilized through dispersion interactions. Cation-π ternary systems are stabilized by through-space electrostatic interactions.


Non-covalent interactions Ternary complexes Coronene DFT SAPT QTAIM 



The authors acknowledge the project, Design and Development of Two Dimensional van der Waals Solids and their Applications (No. EMR/2015/000447) funded by Department of Science and Technology (DST), India. M.K.R. thanks the SRM Supercomputer Center, SRM Institute of Science and Technology for providing computational facilities.


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Shyam Vinod Kumar Panneer
    • 1
  • Mahesh Kumar Ravva
    • 2
  • Brijesh Kumar Mishra
    • 3
  • Venkatesan Subramanian
    • 1
  • Narayanasami Sathyamurthy
    • 4
  1. 1.Chemical LaboratoryCSIR-Central Leather Research InstituteChennaiIndia
  2. 2.Department of ChemistrySRM University – APAmaravatiIndia
  3. 3.Indian Institute of Information TechnologyBangaloreIndia
  4. 4.Jawaharlal Nehru Centre for Advanced Scientific ResearchBangaloreIndia

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