Journal ArticleDOI
Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases
TLDR
Two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond, and the first one is more stable for the smallest halogen derivatives.Abstract:
A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH3, N2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH···N hydrogen bond and the other one with a X···N halogen bond. While the first one is more stable for the smallest halogen derivatives, the two complexes present similar stabilities for the iodine case and the halogen-bonded structure is the most stable one for the hypoastatous acid complexes.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: an electrostatically-driven highly directional noncovalent interaction
TL;DR: Experimental as well as computational studies indicate that halogen and other sigma-hole interactions can be competitive with hydrogen bonding, which itself can be viewed as a subset of s Sigma-hole bonding.
Journal ArticleDOI
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.
Journal ArticleDOI
Halogen bonding--a novel interaction for rational drug design?
Yunxiang Lu,Ting Shi,Yong Wang,Huaiyu Yang,Xiuhua Yan,Xiaoming Luo,Hualiang Jiang,Weiliang Zhu +7 more
TL;DR: A detailed analysis of the interactions reveals that halogen bonding interactions are responsible for the different conformation of the molecules in the active site and single-point energy calculations unveil that the interaction becomes comparable in magnitude to classical hydrogen bonding.
Journal ArticleDOI
Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design
TL;DR: This Perspective focuses on nonbonding interactions of halogens from both crystallographic data and theoretical viewpoints and finds that organic halogen atoms are favorably involved in a wide variety of noncovalent protein-ligand interactions that show remarkable differences in terms of the geometrical and energetic features.
References
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TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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