Riley, Kevin E.; Murray, Jane S.; Fanfrlik, Jindrich; Rezac, Jan; Sola, Ricardo J.; Concha, Monica C.; Ramos, Felix M.; Politzer, Peter published the artcile< Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds>, Reference of 1435-43-4, the main research area is halogen bond tunability electrostatic dispersion contribution attraction.
In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzene…acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the origins of these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen σ-holes are modified. These studies have been carried out using d. functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermol. correlation energies and mol. electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and pos. nature of a halogen’s σ-hole dramatically enhances the strength of the electrostatic component of the halogen bonding interaction. Not so obviously, halogens with larger, more pos. σ-holes tend to exhibit weaker dispersion interactions, which is attributable to the lower local polarizabilities of the larger σ-holes.
Journal of Molecular Modeling published new progress about Correlation energy. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Reference of 1435-43-4.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics