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Forthcoming article in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials



Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their



 






Experimental investigation of halogen-bond hard–soft acid–base complementarity
Investigation of halogen-bond hard–soft acid–base complementarity in solution and solid-phases is presented.



Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO2–3-bromo-5-iodo­benzoic acid coordination polymer
The supramolecular assembly of a new crystalline uranyl 3-bromo-5-iodobenzoic acid coordination polymer displaying unique bifurcated halogen–oxo interactions is described, and the vibrational and luminescent spectroscopic manifestations thereof have been explored.



The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen bond scoring strategy
The combination of Quantum Mechanics/Molecular Mechanics-driven docking (QM/MM) with MM/GBSA scoring was used to reproduce protein-ligand experimental geometries with halogen bonding. This combination outperformed the Glide SP and XP scoring functions, as well as the recently published approach of dedicated halogen bonding.



1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis
Single-crystal X-ray diffraction structures are reported for a series of seven halogen-bonded cocrystals featuring 1,3,5-tri(iodoethynyl)-2,4,6-trifluorobenzene as the halogen-bond donor, and bromide ions (as ammonium or phosphonium salts) as the halogen-bond acceptors. Detailed NMR analyses (in solution and in the solid state) of this halogen-bond donor are also presented.






Variable-temperature structural studies on valence tautomerism in cobalt bis­(dioxolene) molecular complexes
Thermal valence tautomerism in the cobalt-bis(dioxolene) molecular complexes is evaluated using variable-temperature crystal structure studies. In the present study, the effects of lattice solvent and substitution of halogens on the pyridine ligand to the valence tautomerism are demonstrated in cobalt bis­(dioxolene) molecular complexes.



Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives
The π-hole of triphosphorus hydride (P3H3) and its derivatives Z3X3 (Z = P, As; X = H, F, Cl, Br) were discovered. The relative π-hole interactions belong to the closed-shell noncovalent interaction and the stabilization mainly results from electrostatic energy.






Characterization of fluorine-centred `F⋯O' σ-hole interactions in the solid-state
We report the experimental observation of a `unique' and `rare' F⋯O interaction, involving two electronegative atoms, having the characteristics of `short interatomic distance' and `high directionality' that provide robustness to the crystal packing. The characterization of these F⋯O contacts via different computational procedures establish the interaction to be dispersive in nature and the mutual polarization of an O atom by F and vice versa provides real physical insights into the role of atomic polarizability in interacting atoms in molecules in crystals.



A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles
A new tecton, 1,8-diiodoethynylanthracene, with two halogen-bond donor sites was synthesized and characterized. This tecton is capable of forming two parallel halogen bonds at once, which makes it a useful building block for the construction of a variety of supramolecular squares and rectangles.