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Abstract
Relationships between interaction energy (Eint) and electron density properties at the X···X bond critical point or the d(X···X) distance were established for the large set of structures [(A)nY–X···X–Z(B)m] bearing the halogen bonds Cl···Cl, Br···Br, and I···I (640 structures in total). The best estimator of Eint is the kinetic energy density (Gb), which reasonably approximates the whole set of the structures as −Eint = 0.128Gb2 − 0.82Gb + 1.66 (R2 = 0.91, mean absolute deviation 0.39 kcal/mol) and demonstrates low dispersion. The potential and kinetic energy densities, electron density, and the d(X···X) distance behave similarly as estimators of Eint for the individual series Cl···Cl, Br···Br, and I···I. A number of the Eint(property) correlations are recommended for the practical application in the express estimates of the strength of the homo-halogen bonds.
Highlights
Halogen bonds (XBs) belong to the most important type of non-covalent interactions [1,2,3,4,5,6,7,8,9,10,11]
A number of the Eint correlations are recommended for the practical application in the express estimates of the strength of the homo-halogen bonds
XB is usually formulated as an interaction of the Y–Hal···X–Z type where Hal is a halogen atom (Lewis acid, XB donor) bearing a region with the positive electrostatic potential directed toward the X atom and X is a donor of electron density (Lewis base, XB acceptor) (X = N, O, S, Se, Hal, Hal−, etc.)
Summary
Halogen bonds (XBs) belong to the most important type of non-covalent interactions (apart from hydrogen bonds) [1,2,3,4,5,6,7,8,9,10,11]. There is a great practical need to establish the reliable Eint (property) relationships for the most important types of non-covalent interactions others than the X–H···O, FH···FR, and Y–Hal···Z(B)m ones. The Eint (property) relationships are analyzed for the homo-halogen bonds of the [(A)n Y–X···X–Z(B)m ] type formed upon the interaction of two neutral fragments (A)n Y–X and X–Z(B)m (X = Cl, Br, I; Y, Z = F, Cl, Br, C, N, O, H, S, P, Si, B). The Eint (property) relationships were deduced for the Cl···Cl, Br···Br, and I···I homo-XBs based on a large, statistically significant set of structures (640 structures in total)
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