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Panneer SVK, Ravva MK, Mishra BK, et al. Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation. J Mol Model. 2018;24(9):258doi: 10.1007/s00894-018-3796-3.
Panneer, S. V. K., Ravva, M. K., Mishra, B. K., Subramanian, V., & Sathyamurthy, N. (2018). Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation. Journal of molecular modeling, 24(9), 258. https://doi.org/10.1007/s00894-018-3796-3
Panneer, Shyam Vinod Kumar, et al. "Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation." Journal of molecular modeling vol. 24,9 (2018): 258. doi: https://doi.org/10.1007/s00894-018-3796-3
Panneer SVK, Ravva MK, Mishra BK, Subramanian V, Sathyamurthy N. Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation. J Mol Model. 2018 Aug 29;24(9):258. doi: 10.1007/s00894-018-3796-3. PMID: 30159795.
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J Mol Model. 2018 Aug 29;24(9):258. doi: 10.1007/s00894-018-3796-3.

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

Journal of molecular modeling

Shyam Vinod Kumar Panneer, Mahesh Kumar Ravva, Brijesh Kumar Mishra, Venkatesan Subramanian, Narayanasami Sathyamurthy

Affiliations

  1. Chemical Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai, 600020, India.
  2. Department of Chemistry, SRM University - AP, Amaravati, 522502, India.
  3. Indian Institute of Information Technology, Bangalore, 560100, India.
  4. Chemical Laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai, 600020, India. [email protected].
  5. Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, 560064, India.

PMID: 30159795 DOI: 10.1007/s00894-018-3796-3

Abstract

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.

Keywords: Coronene; DFT; Non-covalent interactions; QTAIM; SAPT; Ternary complexes

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