Crystal Structures and Spin crossover of Iron(III) Cocrystal Formed via Halogen Bonding

2021 ◽  
Author(s):  
Hikaru Zenno ◽  
Ryohei Akiyoshi ◽  
Masaaki Nakamura ◽  
Yoshitiro Sekine ◽  
Shinya Hayami
Keyword(s):  
Crystal Structures ◽  
Spin Crossover ◽  
Halogen Bonding

scholarly journals Crystal Structures and Spin-Crossover Behavior of Iron(II) Complexes with Chiral and Racemic Ligands

2017 ◽  
Vol 2017 (7) ◽  
pp. 1048-1048 ◽  
Author(s):  
Yusuke Sekimoto ◽  
Mohammad Razaul Karim ◽  
Naoto Saigo ◽  
Ryo Ohtani ◽  
Masaaki Nakamura ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Spin Crossover ◽  
Crossover Behavior

Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks

2014 ◽  
Vol 43 (19) ◽  
pp. 7006-7019 ◽  
Author(s):  
Matteo Atzori ◽  
Flavia Artizzu ◽  
Elisa Sessini ◽  
Luciano Marchiò ◽  
Danilo Loche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
General Formula ◽  
Halogen Bonding ◽  
Building Blocks ◽  
New Family ◽  
Molecular Building Blocks

Here we report on new tris(haloanilato)metallate(iii) complexes with general formula [M(X2An)3]3−, their crystal structures, DFT calculations and magnetic properties.

scholarly journals Interplay of Hydrogen and Halogen Bonding in the Crystal Structures of 2,6‐Dihalogenated Phenols

2021 ◽  
Vol 6 (33) ◽  
pp. 8736-8740
Author(s):  
Jonathan O. Bauer ◽  
Sarah Koschabek ◽  
Alexander Falk
Keyword(s):  
Crystal Structures ◽  
Halogen Bonding

scholarly journals Likelihood of atom–atom contacts in crystal structures of halogenated organic compounds

IUCrJ ◽  
2015 ◽  
Vol 2 (3) ◽  
pp. 327-340 ◽  
Author(s):  
Christian Jelsch ◽  
Sarra Soudani ◽  
Cherif Ben Nasr
Keyword(s):  
Chemical Composition ◽  
Crystal Structures ◽  
Organic Compounds ◽  
Chemical Species ◽  
Halogen Bonding ◽  
Molecular Surface ◽  
Analysis Tool ◽  
Halogenated Organic Compounds ◽  
High Propensity ◽  
Crystal Contacts

The likelihood of occurrence of intermolecular contacts in crystals of halogenated organic compounds has been analysed statistically using tools based on the Hirshfeld surface. Several families of small halogenated molecules (containing organic F, Cl, Br or I atoms) were analysed, based on chemical composition and aromatic or aliphatic character. The behaviour of crystal contacts was also probed for molecules containing O or N. So-called halogen bonding (a halogen making short interactions with O or N, or a π interaction with C) is generally disfavoured, except when H is scarce on the molecular surface. Similarly, halogen...halogen contacts are more rare than expected, except for molecules that are poor in H. In general, the H atom is found to be the preferred partner of organic halogen atoms in crystal structures. On the other hand, C...C interactions in parallel π-stacking have a high propensity to occur in halogenated aromatic molecules. The behaviour of the four different halogen species (F, Cl, Br, I) is compared in several chemical composition contexts. The analysis tool can be refined by distinguishing several types for a given chemical species, such as H atoms bound to O or C. Such distinction shows, for instance, that C—H...Cl and O—H...O are the preferred interactions in compounds containing both O and Cl.

4,5-Dihaloimidazolium-based ionic liquids: effects of halogen-bonding on crystal structures and ionic conductivity

RSC Advances ◽  
2013 ◽  
Vol 3 (43) ◽  
pp. 19952 ◽  
Author(s):  
Tomohiro Mukai ◽  
Keiko Nishikawa
Keyword(s):  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Crystal Structures ◽  
Halogen Bonding

Crystal structures of four δ-keto esters and a Cambridge Structural Database analysis of cyano–halogen interactions

2015 ◽  
Vol 71 (10) ◽  
pp. 921-928 ◽  
Author(s):  
Kulsoom Kamal ◽  
Hardesh K. Maurya ◽  
Atul Gupta ◽  
Prema G. Vasudev
Keyword(s):  
Crystal Structures ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Cambridge Structural Database ◽  
Database Analysis ◽  
Molecular Conformations ◽  
Keto Esters ◽  
Organic Molecular Crystals ◽  
Structural Database

The revived interest in halogen bonding as a tool in pharmaceutical cocrystals and drug design has indicated that cyano–halogen interactions could play an important role. The crystal structures of four closely related δ-keto esters, which differ only in the substitution at a single C atom (by H, OMe, Cl and Br), are compared, namely ethyl 2-cyano-5-oxo-5-phenyl-3-(piperidin-1-yl)pent-2-enoate, C19H22N2O3, (1), ethyl 2-cyano-5-(4-methoxyphenyl)-5-oxo-3-(piperidin-1-yl)pent-2-enoate, C20H24N2O4, (2), ethyl 5-(4-chlorophenyl)-2-cyano-5-oxo-3-(piperidin-1-yl)pent-2-enoate, C19H21ClN2O3, (3), and the previously published ethyl 5-(4-bromophenyl)-2-cyano-5-oxo-3-(piperidin-1-yl)pent-2-enoate, C19H21BrN2O3, (4) [Maurya, Vasudev & Gupta (2013).RSC Adv.3, 12955–12962]. The molecular conformations are very similar, while there are differences in the molecular assemblies. Intermolecular C—H...O hydrogen bonds are found to be the primary interactions in the crystal packing and are present in all four structures. The halogenated derivatives have additional aromatic–aromatic interactions and cyano–halogen interactions, further stabilizing the molecular packing. A database analysis of cyano–halogen interactions using the Cambridge Structural Database [CSD; Groom & Allen (2014).Angew. Chem. Int. Ed.53, 662–671] revealed that about 13% of the organic molecular crystals containing both cyano and halogen groups have cyano–halogen interactions in their packing. Three geometric parameters for the C—X...N[triple-bond]C interaction (X = F, Cl, Br or I),viz.the N...Xdistance and the C—X...N and C—N...Xangles, were analysed. The results indicate that all the short cyano–halogen contacts in the CSD can be classified as halogen bonds, which are directional noncovalent interactions.

Amphiphilic iron(ii) spin crossover coordination polymers: crystal structures and phase transition properties

2019 ◽  
Vol 7 (5) ◽  
pp. 1151-1163 ◽  
Author(s):  
Johannes Weihermüller ◽  
Stephan Schlamp ◽  
Wolfgang Milius ◽  
Florian Puchtler ◽  
Josef Breu ◽  
...  
Keyword(s):  
Phase Transition ◽  
Crystal Structures ◽  
Coordination Polymers ◽  
Spin Crossover ◽  
Spin Transition ◽  
Spin Crossover Complexes ◽  
Platelet Formation

A cooperative spin transition and thin platelet formation is observed for 1D coordination polymers of amphiphilic iron(ii) spin crossover complexes.

scholarly journals The Role of Halogen Bonding in Crystal Structures of 3-Halogeno Cytisine Derivatives

2012 ◽  
Vol 42 (7) ◽  
pp. 685-690 ◽  
Author(s):  
Anna K. Przybył ◽  
Maciej Kubicki
Keyword(s):  
Crystal Structures ◽  
Halogen Bonding ◽  
Cytisine Derivatives

[2+2] Halogen-bonded boxes employing azobenzenes

2019 ◽  
Vol 55 (60) ◽  
pp. 8768-8771 ◽  
Author(s):  
Esther Nieland ◽  
Thomas Topornicki ◽  
Tom Kunde ◽  
Bernd M. Schmidt
Keyword(s):  
Crystal Structures ◽  
Halogen Bonding

Herein, we report the synthesis and crystal structures of three [2+2] supramolecular boxes assembled by halogen bonding.

The role of weak hydrogen and halogen bonding interactions in the assembly of a series of Hg(ii) coordination polymers

2015 ◽  
Vol 44 (12) ◽  
pp. 5703-5712 ◽  
Author(s):  
Alireza Azhdari Tehrani ◽  
Ali Morsali ◽  
Maciej Kubicki
Keyword(s):  
Crystal Structures ◽  
Coordination Polymers ◽  
Halogen Bonding ◽  
Theoretical Methods

A series of eight new Hg(ii) complexes based on the L4-X ligands, where L is (E)-4-halo-N-(pyridin-4-ylmethylene)aniline, were synthesized and characterized and their supramolecular crystal structures were studied by different geometrical and theoretical methods.

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