Results 1 to 10 of about 6,398 (120)
Halogen–Halogen Nonbonded Interactions [PDF]
ACS Omega, 2021 Halogen-halogen nonbonded interactions were studied for methyl halides and phenyl halides using both B3LYP and MP2 along with 6-311+G* and aug-cc-pVTZ. With the methyl halides, the linear approach was found to lead to little stabilization, whereas the "90°" approach gave 1-2 kcal/mol. This modest stabilization was due to long-range electron correlation
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Type II halogen···halogen contacts are halogen bonds [PDF]
IUCrJ, 2013 Cl/Br/I alternative substitutions in a series of dihalophenols indicate that type I and type II halogen···halogen contacts have different chemical nature. Only the latter ones qualify as true halogen bonds, according to the recent IUPAC definition.
METRANGOLO, PIERANGELO +1 more
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Chemical Reviews, 2016 The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of ...
Gabriella Cavallo +7 more
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Intramolecular halogen–halogen bonds?
Physical Chemistry Chemical Physics, 2013 By analysing the properties of the electron density in the structurally simple perhalogenated ethanes, X3C-CY3 (X, Y = F, Cl), a previously overlooked non-covalent attraction between halogens attached to opposite carbon atoms is found. Quantum chemical calculations extrapolated towards the full solution of the Schrödinger equation reveal the complex ...
Johansson, Mikael P., Swart, Marcel
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Probing halogen–halogen interactions in solution [PDF]
Physical Chemistry Chemical Physics, 2017 Weak but measurable: a supramolecular balance detects interactions between CBr3groups in solution and estimates the corresponding free energy (0.2 kJ mol−1).
Ayzac, V. +9 more
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Activation of a Metal‐Halogen Bond by Halogen Bonding [PDF]
Angewandte Chemie International Edition, 2020 AbstractIn recent years, the non‐covalent interaction of halogen bonding (XB) has found increasing application in organocatalysis. However, reports of the activation of metal‐ligand bonds by XB have so far been limited to a few reactions with elemental iodine or bromine.
Julian Wolf +7 more
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Dangling bonds on the Cl- and Br-terminated Si(100) surfaces [PDF]
, 2022 Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to remove a single halogen atom from the surface.
arxiv +1 more source
Statistical Analysis of $σ$-Holes: A Novel Complementary View on Halogen Bonding [PDF]
Physical Chemistry Chemical Physics 2014, 16(36), 19111-19114, 2017 To contribute to the understanding of noncovalent binding of halogenated molecules with a biological activity, electrostatic potential (ESP) maps of more than 2,500 compounds were thoroughly analysed. A peculiar region of positive ESP, called $\sigma$-hole, is a concept of central importance for halogen bonding.
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Polyhalogenated Molecules in the Polarizable Ellipsoidal Force Field Model [PDF]
arXiv, 2021 Polyhalogenated compounds are common in industrial, agricultural, and environmental applications. These compounds contain more halogen bonds than monohalogenated compounds. The presence of coupled {\sigma}-holes in the covalent halogen atoms, which demonstrates strong interplay in halogen bonds, should be carefully evaluated in force field optimization.
arxiv
Halogens in the synthesis of colloidal semiconductor nanocrystals [PDF]
Z. Phys. Chem. 232 (2018) 1267, 2018 In this review, we highlight the role of halogenated compounds in the colloidal synthesis of nanostructured semiconductors. Halogen-containing metallic salts used as precursors and halogenated hydrocarbons used as ligands allow stabilizing different shapes and crystal phases, and enable the formation of colloidal systems with different dimensionality ...
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