Halogen bonding in uranyl and neptunyl trichloroacetates with alkali metals and improved crystal chemical formulae for coordination compounds

2021 ◽  
Vol 50 (12) ◽  
pp. 4210-4218
Author(s):  
Anton V. Savchenkov ◽  
Andrei S. Uhanov ◽  
Mikhail S. Grigoriev ◽  
Aleksandr M. Fedoseev ◽  
Denis V. Pushkin ◽  
...  
Keyword(s):  
Coordination Compounds ◽  
Alkali Metals ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Crystal Chemical ◽  
Coordination Modes ◽  
Ligand Coordination ◽  
Donor Acceptor

A new donor–acceptor halogen bond synthon is recognized and the notation of ligand coordination modes and crystal chemical formulae is improved.

Modulating the assembly of N-benzylideneaniline by halogen bonding: crystal, cocrystal and liquid crystals

CrystEngComm ◽  
2017 ◽  
Vol 19 (27) ◽  
pp. 3801-3807 ◽  
Author(s):  
Yufei Wang ◽  
Hongxing Shang ◽  
Bao Li ◽  
Houyu Zhang ◽  
Shimei Jiang
Keyword(s):  
Liquid Crystals ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Π Interactions ◽  
Donor Acceptor

A halogen bond donor–acceptor N-benzylideneaniline self-assembles into an unusual head-to-head chain and a fishbone-like array by C–I⋯π and π⋯π interactions. Furthermore, it forms halogen-bonded cocrystal and liquid crystals with 4,4′-bipyridine or 4-alkoxystilbazole.

Structural effects of halogen bonding in iodochalcones

2021 ◽  
Vol 77 (3) ◽  
Author(s):  
Victoria Hamilton ◽  
Connah Harris ◽  
Charlie L. Hall ◽  
Jason Potticary ◽  
Matthew E. Cremeens ◽  
...  
Keyword(s):  
Nitro Group ◽  
Crystal Engineering ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Structural Motif ◽  
Halogen Bonds ◽  
Linear Motif ◽  
Hole Making ◽  
Donor Acceptor ◽  
The Impact

The structures of three iodochalcones, functionalized with fluorine or a nitro group, have been investigated to explore the impact of different molecular electrostatic distributions on the halogen bonding within each crystal structure. The strongly withdrawing nitro group presented a switch of the halogen bond from a lateral to a linear motif. Surprisingly, this appears to be influenced by a net positive shift in charge distribution around the lateral edges of the σ-hole, making the lateral I...I bonding motif less preferable. A channel of amphoteric I...I type II halogen bonds is observed for a chalcone molecule, which was not previously reported in chalcones, alongside an example of the common synthon involving extended linear chains of I...O2N donor–acceptor halogen bonds. This work shows that halogenated chalcones may be an interesting target for developing halogen bonding as a significant tool within crystal engineering, a thus far underexplored area for this common structural motif.

scholarly journals Adenine as a Halogen Bond Acceptor: A Combined Experimental and DFT Study

Crystals ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 224 ◽  
Author(s):  
Yannick Roselló ◽  
Mónica Benito ◽  
Elies Molins ◽  
Miquel Barceló-Oliver ◽  
Antonio Frontera
Keyword(s):  
Density Functional ◽  
Halogen Bond ◽  
Lone Pair ◽  
Halogen Bonding ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Adenine Ring ◽  
Bonding Interaction ◽  
Donor Ability ◽  
Adenine Derivative

In this work, we report the cocrystallization of N9-ethyladenine with 1,2,4,5-tetrafluoro-3,6-diiodobenzene (TFDIB), a classical XB donor. As far as our knowledge extends, this is the first cocrystal reported to date where an adenine derivative acts as a halogen bond acceptor. In the solid state, each adenine ring forms two centrosymmetric H-bonded dimers: one using N1···HA6–N6 and the other N7···HB6–N6. Therefore, only N3 is available as a halogen bond acceptor that, indeed, establishes an N···I halogen bonding interaction with TFDIB. The H-bonded dimers and halogen bonds have been investigated via DFT (Density Functional Theory) calculations and the Bader’s Quantum Theory of Atoms In Molecules (QTAIM) method at the B3LYP/6-311+G* level of theory. The influence of H-bonding interactions on the lone pair donor ability of N3 has also been analyzed using the molecular electrostatic potential (MEP) surface calculations.

Thiocyanate bond mode determination on solid manganese(II) mixed ligand coordination compounds

1994 ◽  
Vol 349 (1-3) ◽  
pp. 228-230
Author(s):  
H. B�hland ◽  
G. K�nig ◽  
I. Berg ◽  
H. Umbreit
Keyword(s):  
Coordination Compounds ◽  
Mixed Ligand ◽  
Ligand Coordination

Cyclic networks of halogen-bonding interactions in molecular self-assemblies: a theoretical N—X...NversusC—X...N investigation

2017 ◽  
Vol 73 (2) ◽  
pp. 179-187
Author(s):  
Ruben D. Parra ◽  
Álvaro Castillo
Keyword(s):  
Electron Density ◽  
Self Assembly ◽  
Metal Ion ◽  
Halogen Atom ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Nbo Analysis ◽  
Binding Energies ◽  
Cyclic Network ◽  
Ability To Drive

The geometries and energetics of molecular self-assembly structures that contain a sequential network of cyclic halogen-bonding interactions are investigated theoretically. The strength of the halogen-bonding interactions is assessed by examining binding energies, electron charge transfer (NBO analysis) and electron density at halogen-bond critical points (AIM theory). Specifically, structural motifs having intramolecular N—X...N (X= Cl, Br, or I) interactions and the ability to drive molecular self-assemblyviathe same type of interactions are used to construct larger self-assemblies of up to three unit motifs. N—X...N halogen-bond cooperativity as a function of the self-assembly size, and the nature of the halogen atom is also examined. The cyclic network of the halogen-bonding interactions provides a suitable cavity rich in electron density (from the halogen atom lone pairs not involved in the halogen bonds) that can potentially bind an electron-deficient species such as a metal ion. This possibility is explored by examining the ability of the N—X...N network to bind Na+. Likewise, molecular self-assembly structures driven by the weaker C—X...N halogen-bonding interactions are investigated and the results compared with those of their N—X...N counterparts.

Cooperative halogen bonding and polarized π-stacking in the formation of coloured charge-transfer co-crystals

2018 ◽  
Vol 42 (13) ◽  
pp. 10615-10622 ◽  
Author(s):  
Chideraa I. Nwachukwu ◽  
Zachary R. Kehoe ◽  
Nathan P. Bowling ◽  
Erin D. Speetzen ◽  
Eric Bosch
Keyword(s):  
Charge Transfer ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Π Stacking

Matched electron rich halogen bond acceptors and donor have been synthesized and the halogen bonded charge transfer cocrystals characterized.

Tetradentate halogen bonding macrocyclic anion receptor inspired by the “Texas-sized” molecular box

2022 ◽  
Author(s):  
Tian Zhao ◽  
Vincent Lynch ◽  
Jonathan L. Sessler
Keyword(s):  
Click Chemistry ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Anion Receptor

Inspired by the tetracationic “Texas-sized” molecular box, a neutral analogue containing four iodotriazole halogen bond-promoting subunits (“Ibox”) was synthesized. This new macrocycle was prepared by means of azide-alkyne click chemistry....

Sign in / Sign up

Export Citation Format

Share Document