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QTAIM characteristics of halogen bond and related interactions.
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TLDR
Different types of noncovalent interactions such as halogen bond, hydrogen bond, and dihalogen bond are analyzed and it was found that the mechanism of the formation of complexes linked through various interactions is generally the same as that known for the hydrogen bond formation.Citations
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Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
TL;DR: Advances from about the last 10 years in understanding those interactions related to σ-hole are summarized, with particular attention to theoretical and computational techniques, which play a crucial role in the field.
Journal ArticleDOI
Computer Modeling of Halogen Bonds and Other $\sigma$-Hole Interactions
Michal Kolář,Pavel Hobza +1 more
TL;DR: In this article, the authors summarize advances from about the last 10 years in understanding those interactions related to the π-hole, and pay particular attention to theoretical and computational techniques, which play a crucial role in the field.
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Detailed comparison of the pnicogen bond with chalcogen, halogen, and hydrogen bonds
TL;DR: In this article, the pnicogen bond is compared with its halogen and chalcogen bond cousins, as well as with the more common H-bond, and it is shown that the angular characteristics of the equilibrium geometry result primarily from a compromise between electrostatic and induction forces.
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Substituent effects on CL···N, S···N, and P···N noncovalent bonds.
Upendra Adhikari,Steve Scheiner +1 more
TL;DR: Cl, S, and P atoms have previously been shown as capable of engaging in a noncovalent bond with the N atom on another molecule, and the effects of substituents B on the former atoms on the strength of this bond are examined, and it is found that the binding energy climbs in the order of B < NH(2) < CF(3) < OH < Cl < NO( 2) < F.
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Does Fluorine Participate in Halogen Bonding
Kiamars Eskandari,Mina Lesani +1 more
TL;DR: Interacting quantum atoms (IQA) analysis indicates that the interaction between halogen and nitrogen in the halogen bonds is attractive, whereas it is repulsive in the F⋅ⓂⓉⓁN interactions, and viral-based atomic energies show that the fluorine, in contrast to Cl and Br, stabilize upon complex formation.
References
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Journal ArticleDOI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Characterization of c-h-o hydrogen-bonds on the basis of the charge-density
Uwe Koch,Paul L. A. Popelier +1 more
TL;DR: In this paper, a set of criteria are proposed based on the theory of "atoms in molecules" to establish hydrogen bonding, even for multiple interactions involving C-H-O hydrogen bonds.
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Halogen bonding: the σ-hole
TL;DR: In this paper, the authors carried out a natural bond order B3LYP analysis of the molecules CF(3)X, with X = F, Cl, Br and I. The results showed that the Cl and Br atoms in these molecules closely approximate the [Formula: see text] configuration, where the z-axis is along the R-X bond.