چکیده
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In the present work, ab initio calculations are performed to investigate the geometry, interaction
energy and bonding properties of binary complexes formed between metal-hydrides HMX (M = Be,
Mg, Zn and X = H, F, CH
3
) and a series of π -acidic heteroaromatic rings. In all the resulting com-
plexes, the heteroaromatic ring acts as a Lewis acid (electron acceptor), while the H atom of the HMX
molecule acts as a Lewis base (electron donor). The nature of this interaction, called ‘hydride- π ’inter-
action, is explored in terms of molecular electrostatic potential, non-covalent interaction, quantum
theory of atoms in molecules and natural bond orbital analyses. The results show that the interac-
tion energies of these hydride- π interactions are between − 1.24 and − 2.72 kcal/mol. Furthermore,
mutual influence between the hydride- π and halogen- or pnicogen-bonding interactions is stud-
ied in complexes in which these interactions coexist. For a given π -acidic ring, the formation of the
pnicogen-bonding induces a larger enhancing effect on the strength of hydride- π bond than the
halogen-bonding.
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