Journal ArticleDOI
Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)
TLDR
In this paper, the formation and observed properties of noncovalent complexes can be fully explained in terms of electrostatics/polarization plus dispersion as the driving forces; this straightforward interpretation is based largely upon physical observables, including electrostatic potentials, geometries, interaction energies and electric fields.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2012-10-15. It has received 324 citations till now. The article focuses on the topics: Halogen bond.read more
Citations
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Journal ArticleDOI
The Halogen Bond
Gabriella Cavallo,Pierangelo Metrangolo,Pierangelo Metrangolo,Roberto Milani,Tullio Pilati,Arri Priimagi,Giuseppe Resnati,Giancarlo Terraneo +7 more
TL;DR: The specific advantages brought up by a design based on the use of the halogen bond will be demonstrated in quite different fields spanning from material sciences to biomolecular recognition and drug design.
Journal ArticleDOI
Halogen bonding and other σ-hole interactions: a perspective
TL;DR: A σ-hole bond is a noncovalent interaction between a covalently-bonded atom of Groups IV-VII and a negative site, e.g. a lone pair of a Lewis base or an anion.
Journal ArticleDOI
Halogen Bonding in Supramolecular Chemistry.
Lydia C. Gilday,Sean W. Robinson,Timothy A. Barendt,Matthew J. Langton,Benjamin R. Mullaney,Paul D. Beer +5 more
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Halogen Bonding: An Interim Discussion
Peter Politzer,Jane S. Murray +1 more
TL;DR: This discussion addresses the origins of σ holes, the factors that govern the magnitudes of their electrostatic potentials, and the properties of the resulting complexes with negative sites, and points out that σ-hole interactions are not limited to halogens, but can also involve covalently bonded atoms of Groups IV-VI.
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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.
References
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Natural hybrid orbitals
J. P. Foster,Frank Weinhold +1 more
TL;DR: In this paper, a method for extracting a unique set of atomic hybrids and bond orbitals for a given molecule, thereby constructing its Lewis structure in an a priori manner, is described.
Journal ArticleDOI
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.
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Halogen bonds in biological molecules
TL;DR: The present survey of protein and nucleic acid structures reveals similar halogen bonds as potentially stabilizing inter- and intramolecular interactions that can affect ligand binding and molecular folding that offer new and versatile tools for the design of ligands as drugs and materials in nanotechnology.