Abstract
The nature, strength, range and role of the bonds in adducts of noble gas atoms with both neutral and ionic partners have been investigated by exploiting a fine-tuned integrated phenomenological–theoretical approach. The identification of the leading interaction components in the noble gases adducts and their modeling allows the encompassing of the transitions from pure noncovalent to covalent bound aggregates and to rationalize the anomalous behavior (deviations from noncovalent type interaction) pointed out in peculiar cases. Selected adducts affected by a weak chemical bond, as those promoting the formation of the intermolecular halogen bond, are also properly rationalized. The behavior of noble gas atoms excited in their long-life metastable states, showing a strongly enhanced reactivity, has been also enclosed in the present investigation.
Highlights
Noncovalent interactions are the main protagonists of supramolecular chemistry and biochemistry, so that an intimate comprehension of the nature, role and selectivity of noncovalent forces, that includes a general formulation of their range, strength and modeling, is essential for a rational design of new drugs and the development of advanced receptors able to act in competitive media [1]
In order to cast light on additional features of the involved VvdW interaction, here we present for the ground electronic state 2 Σ+ of HeLi (Li 1s2 2s) and 1 Σ+ of HeBe (Be 1s2 2s2 ) complexes a comparison between the interaction potential V(R), as gained from the improved Lennard-Jones (ILJ) function with parameters predicted by the correlation formulas, and results of high level ab initio calculations
It is found useful to distinguish between components of pure physical nature, as dispersion and induction attraction, size repulsion and polarization-deformation effects, from those of chemical origin, as that arising from charge transfer-exchange between interacting partners
Summary
Noncovalent interactions are the main protagonists of supramolecular chemistry and biochemistry, so that an intimate comprehension of the nature, role and selectivity of noncovalent forces, that includes a general formulation of their range, strength and modeling, is essential for a rational design of new drugs and the development of advanced receptors able to act in competitive media [1]. Noble gas (Ng) elements are known to be reluctant to form stable chemical compounds, rather they are perceived as ideal partners involved in long-range weak noncovalent (physical) interactions with neutral, polar or ionic partners. Their electronic closed-shell nature (1 S0 ) favors the description of the basics components of the involved intermolecular forces. Helium, being the last bastion of the chemical inertness, constituted by a tiny hard sphere containing two tightly bound 1s electrons with high ionization potential, was eventually found to form stable adducts with sodium (HeNa2 ) under high pressure [16]. It has been emphasized that gas phase aggregates, formed by an Ng atom with an hydrogenated
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