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Abstract
Bond energy is the main characteristic of chemical bonds in general and of non-covalent interactions in particular. Simple methods of express estimates of the interaction energy, Eint, using relationships between Eint and a property which is easily accessible from experiment is of great importance for the characterization of non-covalent interactions. In this work, practically important relationships between Eint and electron density, its Laplacian, curvature, potential, kinetic, and total energy densities at the bond critical point as well as bond length were derived for the structures of the [Z–I···Hal]− and [Z–Hal···I]− types bearing halogen bonds and involving iodine as interacting atom(s) (totally 412 structures). The mean absolute deviations for the correlations found were 2.06–4.76 kcal/mol.
Highlights
The halogen bond is one of the most important types of non-covalent interactions being second only to hydrogen bonds in its significance
Considering that typical mean absolute deviation (MAD) values for the Eint property relationships found for the structures [(A)n Z–Hal1 ···Hal2 ]− are 2–4 kcal/mol, the M06-2X/6-31+G*(or ADZP–Douglas−Kroll−Hess method (DKH)) level of theory is reliable for the analysis of interaction energies
The results indicate that the M06-2X/ADZP–DKH method adequately reproduces the experimental electron density at BCPs in these structures with the MAD and RMSD values of 0.006 and 0.009 e/A3, respectively
Summary
The halogen bond is one of the most important types of non-covalent interactions being second only to hydrogen bonds in its significance. In the condensed phase, molecules are usually bound with each other by a network of several non-covalent interactions, and an adequate fragmentation which affects only the bond of interest is often impossible In such a situation, an approximation of Eb through other parameters accessible from experiment becomes very important [51,52,53,54,55,56,57,58,59,60]. The author started a project to establish practically useful correlations between the interaction energy and properties which could be determined from experiment for halogen bonds of various types, including those formed by a halide anion. A large statistically significant set of 412 structures bearing twelve different types of the Z atom was used in this work
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