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• W2911505508 endingPage "19" @default.
• W2911505508 startingPage "19" @default.
• W2911505508 abstract "Halogen bonds are prevalent in many areas of chemistry, physics, and biology. We present a statistical model for the interaction energies of halogen-bonded systems at equilibrium based on high-accuracy ab initio benchmark calculations for a range of complexes. Remarkably, the resulting model requires only two fitted parameters, X and B—one for each molecule—and optionally the equilibrium separation, R e , between them, taking the simple form E = X B / R e n . For n = 4 , it gives negligible root-mean-squared deviations of 0.14 and 0.28 kcal mol - 1 over separate fitting and validation data sets of 60 and 74 systems, respectively. The simple model is shown to outperform some of the best density functionals for non-covalent interactions, once parameters are available, at essentially zero computational cost. Additionally, we demonstrate how it can be transferred to completely new, much larger complexes and still achieve accuracy within 0.5 kcal mol - 1 . Using a principal component analysis and symmetry-adapted perturbation theory, we further show how the model can be used to predict the physical nature of a halogen bond, providing an efficient way to gain insight into the behavior of halogen-bonded systems. This means that the model can be used to highlight cases where induction or dispersion significantly affect the underlying nature of the interaction." @default.
• W2911505508 created "2019-02-21" @default.
• W2911505508 creator A5008631269 @default.
• W2911505508 creator A5082265341 @default.
• W2911505508 date "2019-02-10" @default.
• W2911505508 modified "2023-10-16" @default.
• W2911505508 title "A Simple Model for Halogen Bond Interaction Energies" @default.
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