A computational study of interplay between hydride bonding and cation–π interactions: H-Mg-H···X···Y triads (X = Li⁺, Na⁺, Y = C₂H₂, C₂H₄, C₆H₆) as model systems

ABSTRACT

In the present study, H-Mg-H···X···Y (X = Li⁺, Na⁺ and Y = C₂H₂, C₂H₄, C₆H₆) triads have been investigated at MP2/6-311++G(2d,2p) computational level to characterise cooperative effects between hydride bonding and cation–π interactions. Molecular geometries, binding energies, cooperative energies and many-body interaction energies were evaluated. The diminutive energy values in triads with Li⁺ are larger than respective values in triads with Na⁺. The electronic properties of the complexes are analysed using parameters derived from the quantum theory of atoms in molecules methodology.

KEYWORDS:

• Cation–π systems
• cooperative
• diminutive
• many-body interaction energy
• QTAIM

Disclosure statement

No potential conflict of interest was reported by the authors.