Results 61 to 70 of about 776,526 (154)

A valence bond description of the bromine halogen bond [PDF]

, 2019
A theoretical investigation on the nature of the halogen bond through a valence-bond approach has been carried out with two main goals: (a) finding further confirmations of already existing explanations on the physical origins of the halogen bond and (b)
Pieraccini, Stefano, Franchini, Davide, Pieraccini S., Dapiaggi, Federico, Sironi, Maurizio, Franchini D., Sironi M., Genoni, Alessandro, Maurizio Sironi, Alessandro Genoni, Davide Franchini, Dapiaggi F., Stefano Pieraccini, Genoni A., Federico Dapiaggi   +14 more
core   +1 more source

Bidentate Chiral Bis(imidazolium)-Based Halogen Bond Donors: Synthesis and First Applications in Enantioselective Recognition and Catalysis [PDF]

, 2019
Even though halogen bonding – the noncovalent interaction between electrophilic halogen substituents and Lewis bases – has now been established in molecular recognition and catalysis, its use in enantioselective processes is still very little explored ...
Raphael, Stoll, Revannath L., Sutar, Stefan, Huber, Elric, Engelage   +3 more
core   +2 more sources

Halogen bonding and host–guest chemistry between N-alkylammonium resorcinarene halides, diiodoperfluorobutane and neutral guests

Beilstein Journal of Organic Chemistry, 2019
Single crystal X-ray structures of halogen-bonded assemblies formed between host N-hexylammonium resorcinarene bromide (1) or N-cyclohexylammonium resorcinarene chloride (2), and 1,4-diiodooctafluorobutane and accompanying small solvent guests (methanol,
Fangfang Pan, Mohadeseh Dashti, Michael R. Reynolds, Kari Rissanen, John F. Trant, Ngong Kodiah Beyeh   +5 more
doaj   +1 more source

Theoretical Description of R–X⋯NH₃ Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion

Molecules, 2020
In the present work, a number of R−X⋯NH3 (X = Cl, Br, and I) halogen bonded systems were theoretical studied by means of DFT calculations performed at the ωB97XD/6-31+G(d,p) level of theory in order to get insights on the effect of the ...
Juan Zurita, Vladimir Rodriguez, Cesar Zambrano, Jose Ramón Mora, Luis Rincón, F. Javier Torres   +5 more
doaj   +1 more source

Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis [PDF]

Herein, we present the synthesis of chiral triazole-based diaryliodonium salts and their application as monodentate asymmetric iodine(III) derivates in halogen bond (XB) catalyzed reactions.
Daniel, Duvinage, Boris Johannes, Nachtsheim, Tarek, Scheele, Tim, Neudecker, Mattis, Damrath   +4 more
core   +2 more sources

Halogen-bonded cocrystallization with phosphorus, arsenic and antimony acceptors

Nature Communications, 2019
Halogen bonding can be exploited for the design of functional supramolecular materials, but heavier elements that are known to accept a halogen bond remain limited.
Katarina Lisac, Filip Topić, Mihails Arhangelskis, Sara Cepić, Patrick A. Julien, Christopher W. Nickels, Andrew J. Morris, Tomislav Friščić, Dominik Cinčić   +8 more
doaj   +1 more source

Charge Displacement Analysis—A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds

Molecules, 2020
Theoretical bonding analysis is of prime importance for the deep understanding of the various chemical interactions, covalent or not. Among the various methods that have been developed in the last decades, the analysis of the Charge Displacement function
Gianluca Ciancaleoni, Francesca Nunzi, Leonardo Belpassi   +2 more
doaj   +1 more source

Crystal structure of 7,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde

Acta Crystallographica Section E: Crystallographic Communications, 2015
In the title compound, C10H4Cl2O3, a dichlorinated 3-formylchromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66 (10)°].
Yoshinobu Ishikawa
doaj   +1 more source

Competing hydrogen-bond and halogen-bond donors in crystal engineering [PDF]

, 2012
In order to study the structure-directing competition between hydrogen- and alogen-bond donors we have synthesized two ligands, 3,3’-azobipyridine and 4,4’-azobipyridine, and co-crystallized them with a series of bi-functional donor molecules comprising
Aakeröy, Christer B., Panikkattu, Sheelu, Chopade, Prashant D., Desper, John   +3 more
core   +1 more source

The Role of Halogen Bonding in Controlling Assembly and Organization of Cu(II)-Acac Based Coordination Complexes

Crystals, 2017
In order to explore the use of non-covalent interactions in the deliberate assembly of metal-supramolecular architectures, a series of β-diketone based ligands capable of simultaneously acting as halogen-bond donors and chelating ligands were synthesized.
Janaka C. Gamekkanda, Abhijeet S. Sinha, John Desper, Marijana Ðaković, Christer B. Aakeröy   +4 more
doaj   +1 more source