Double hole lump interaction between halogen atoms
Fecha
2015-03-31Autor
Duarte, Darío J. R.
Peruchena, Nélida María
Alkorta, Ibon
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In this paper a theoretical study has been
carried out to investigate the nature of the unusual halogen−
halogen contacts in the complexes R−X···X−R (with R = −H,
−Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses
have been used to characterize X···X interactions. Formation
of the unusual X···X interactions leads to a significant increase
of electron charge density in the bonding region between the
two halogen atoms. The geometry and stability of these
complexes is mainly due to electrostatic interactions lump(X1)
→ hole(X2) and lump(X2) → hole(X1) [or equivalently
[VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and
the charge transfers LP(X1) → σ*(R−X2) and LP(X2) →
σ*(R−X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role
in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is
the most important attractive term for all the complexes studied here, save one.
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