Results 1 to 10 of about 744,099 (279)
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.
Gabriella Cavallo +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
doaj +4 more sources
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
doaj +3 more sources
Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights [PDF]
ACS Catalysis, 2023 Halogen-bond-based organocatalysis is a promising alternative to the extensively explored halogen-bond-based catalysis. This paper presents a comprehensive theoreti- cal investigation of the structural and electronic properties of the σ-hole, as well as ...
Cristina Trujillo +2 more
exaly +2 more sources
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
doaj +2 more sources
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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Keggin-Type Anions as Halogen Bond Acceptors. [PDF]
Cryst Growth Des, 2023 To study the potential of Keggin-type polyoxometalate anions to act as halogen bond acceptors, we have prepared a series of 10 halogen-bonded compounds starting from phosphomolybdic and phosphotungstic acid and halogenopyridinium cations as halogen (and ...
Fotović L, Bedeković N, Stilinović V.
europepmc +2 more sources
2,2'-Bipyridine Derivatives as Halogen Bond Acceptors in Multicomponent Crystals. [PDF]
Cryst Growth Des, 2023 In this work, we present a systematic study of the halogen bonding potential of different 2,2′-bipyridine derivatives in the synthesis of cocrystals by using selected perfluorinated iodobenzenes and N-haloimides as halogen bond donors.
Kučas F +4 more
europepmc +2 more sources
Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases
Inorganics, 2019 We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory.
David Quiñonero, Antonio Frontera
doaj +3 more sources
Halogen bond symmetry: the N–X–N bond
Journal of Physical Organic Chemistry, 2015 Halogen bonding is the attractive interaction of an electrophilic region of a halogen with a nucleophile. Its geometry, energy, and dominantly electrostatic nature resemble that of the hydrogen bond.
Mate Erdelyi
exaly +2 more sources