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

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

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.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.

INTERMOLECULAR interactions; ELECTRONIC structure; CHEMICAL decomposition; DISPERSION (Chemistry); VAN der Waals forces

Journal of Molecular Modeling, 2018, Vol 24, Issue 9, p1

1610-2940

Academic Journal

10.1007/s00894-018-3796-3