Comparison of Anion-Anion Halogen Bonds with Neutral-Anion Halogen Bonds in the Gas Phase and Polar Solvents.
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DOI: 10.1002/cplu.202000734
Abstract: In recent years, anion-anion halogen bonds and neutral-anion halogen bonds have received extensive attention. In this work, the possibility of halogen bonding of neutral and anionic forms of para-substituted iodine derivatives of dithiobenzoic acid and… read more here.
Keywords: anion; anion anion; halogen; gas phase ... See more keywords
Halogen Bonds in Square Planar 2,5‐Dihalopyridine–Copper(II) Bromide Complexes
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DOI: 10.1002/ejic.201800144
Abstract: Halogen bonding in self-complementary 1:2 metal-ligand complexes obtained from copper(II) bromide (CuBr2) and seven 2,5dihalopyridines are analyzed using single crystal X-ray diffraction. All presented discrete complexes form 1-D polymeric chains connected with C–X···Br–Cu halogen bonds… read more here.
Keywords: bonds square; copper bromide; square planar; halogen ... See more keywords
Real-Space Investigation of the Multiple Halogen Bonds by Ultrahigh-Resolution Scanning Probe Microscopy.
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DOI: 10.1002/smll.202202368
Abstract: The chemical bond is of central interest in chemistry, and it is of significance to study the nature of intermolecular bonds in real-space. Herein, non-contact atomic force microscopy (nc-AFM) and low-temperature scanning tunneling microscopy (LT-STM)… read more here.
Keywords: halogen bonds; real space; microscopy; space investigation ... See more keywords
Halogen bonds and metal bonds involving superalkalies M2OCN/M2NCO (M = Li, Na) complexes
Sign Up to like & getrecommendations! Published in 2018 at "Structural Chemistry"
DOI: 10.1007/s11224-018-1216-z
Abstract: A new type of halogen bond formed by supermetals or superalkalies with dihalogen molecules was analyzed by means of ab initio at the MP2/aug-cc-pVTZ level. The results reveal that the two configurations are found in… read more here.
Keywords: bonds metal; m2ocn m2nco; halogen; halogen bond ... See more keywords
Networks of non-planar molecules with halogen bonds studied using scanning tunneling microscopy on Au (111)
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.01.260
Abstract: Abstract Molecular networks connected by halogen bonds have been actively studied due to their ubiquity in biological systems and complementary role to hydrogen bonds. Although networks of planar molecules with halogen ligands have been studied… read more here.
Keywords: studied using; non planar; molecules halogen; microscopy ... See more keywords
Interaction Nature and Computational Methods for Halogen Bonding: A Perspective
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00032
Abstract: Halogen bonds are noncovalent interactions that have been widely used in many fields, including drug design, crystal engineering and material sciences. A clear understanding of the nature of halogen bonding as well as the proper… read more here.
Keywords: interaction nature; halogen bonding; halogen; quantum mechanical ... See more keywords
Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00235
Abstract: Halogen bonds (XBs) are attracting increasing attention in biological systems. Protein Data Bank (PDB) archives experimentally determined XBs in biological macromolecules. However, no software for structure refinement in X-ray crystallography takes into account XBs, which… read more here.
Keywords: forming protein; backbone; protein data; xbs ... See more keywords
Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.9b00946
Abstract: Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a thorough… read more here.
Keywords: ligand protein; drug; halogen; molecular orbital ... See more keywords
Halogen bonds in Protein-Nucleic Acid recognition.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00431
Abstract: Identifying new binding forces between electron donor and acceptor entities is key to properly understand molecular recognition and aggregation phenomena, which are of inmense importance to biology. For decades, the halogenation of DNA/RNA bases has… read more here.
Keywords: protein nucleic; recognition; halogen; bonds protein ... See more keywords
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field.
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DOI: 10.1021/acs.jctc.8b00278
Abstract: Halogen bonds (XBs) are non-covalent interactions in which halogens (X), acting as electrophiles, interact with Lewis bases. XBs are able to mediate protein-ligand recognition and therefore play an important role in rational drug design. In… read more here.
Keywords: gromos force; force field; force; force fields ... See more keywords
Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.1c01854
Abstract: Because of their strong electron-rich properties, nucleic acids (NAs) can theoretically serve as halogen bond (XB) acceptors. From a PDB database survey, Kolář found that no XBs are formed between noncovalent ligands and NAs. Through… read more here.
Keywords: halogen; halogen bonds; bonds exist; mechanics ... See more keywords