Results 1 to 10 of about 26,254 (111)
Nature of the Hydrogen Bond Enhanced Halogen Bond [PDF]
Molecules, 2021 The factors responsible for the enhancement of the halogen bond by an adjacent hydrogen bond have been quantitatively explored by means of state-of-the-art computational methods. It is found that the strength of a halogen bond is enhanced by ca.
Susana Portela, Israel Fernández
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The Distance between Minima of Electron Density and Electrostatic Potential as a Measure of Halogen Bond Strength [PDF]
Molecules, 2022 In this study, we present results of a detailed topological analysis of electron density (ED) of 145 halogen-bonded complexes formed by various fluorine-, chlorine-, bromine-, and iodine-containing compounds with trimethylphosphine oxide, Me3PO.
Edem R. Chakalov +4 more
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A comparison of structure, bonding and non-covalent interactions of aryl halide and diarylhalonium halogen-bond donors [PDF]
Beilstein Journal of Organic ChemistryHalogen bonding permeates many areas of chemistry. A wide range of halogen-bond donors including neutral, cationic, monovalent, and hypervalent have been developed and studied.
Nicole Javaly +2 more
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A Theoretical Study of the Halogen Bond between Heteronuclear Halogen and Benzene [PDF]
Molecules, 2022 Halogen bonds play an important role in many fields, such as biological systems, drug design and crystal engineering. In this work, the structural characteristics of the halogen bond between heteronuclear halogen XD (ClF, BrCl, IBr, ICl, BrF and IF) and ...
Jun Luo +4 more
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π covalency in the halogen bond [PDF]
Nature Communications, 2020 Current models of halogen bonding describe the σ-symmetric component of this interaction but do not contemplate the possibility of π-covalency. Here the authors provide experimental and computational evidence of π-covalency in halogen bonds involving ...
Cameron W. Kellett +2 more
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New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons
Molecules, 2017 MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons
Sławomir J. Grabowski
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Multilevel Hollow‐Structured Particles through Halogen‐Bond Regulated Polymer Assembly under 3D Confinement [PDF]
Advanced ScienceEngineering of hollow particles with tunable internal structures often requires complicated processes and/or invasive cleavage. Halogen‐bond driven 3D confined‐assembly of block copolymers has shed light on the engineering of polymer organization along ...
Xihuang Zheng +6 more
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Halogen-Bonded Driven Tetra-Substituted Benzene Dimers and Trimers: Potential Hosts for Metal Ions
Sci, 2022 Cyclic dimers and trimers of tetra-substituted benzenes, ((HOOC)2-C6H2-(NHI)2), are selected as convenient model systems for investigating NI…O=C halogen bond strength and cooperativity. The four substituents in benzene are chosen so that two of them act
Rubén D. Parra
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Molecules, 2022 The halogen bond has been widely used as an important supramolecular tool in various research areas. However, there are relatively few studies on halogen bonding related to molecular chirality. 3-(2-Halophenyl)quinazoline-4-thione derivatives have stable
Ryosuke Matsui +7 more
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Crystals, 2021 In order to study the proclivity of primary amine groups to act as halogen bond acceptors, three aromatic diamines (p-phenylenediamine (pphda), benzidine (bnzd) and o-tolidine (otol)) were cocrystallised with three perfluorinated iodobenzenes (1,4 ...
Erik Uran +4 more
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