Preview: Forthcoming article in Acta Crystallographica Section B: Structural Science
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
Nature of E2X2 σ(4c–6e) of the X---E—E---X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach
The nature of E2X2 σ(4c–6e) of the X---E—E---X type in 1-(8-XC10H6)E–E(C10H6X-8′)-1′ [(1) E, X = S, Cl; (2) S, Br; (3) Se, Cl; (4) Se, Br] is elucidated with quantum theory of atoms in molecules (QTAIM) after structural determination of (1), (3) and (4). In the case of E---X, the nature of a typical-hydrogen bond (t-HB) with no covalency is predicted for (1) and (3), a t-HB with covalency is predicted for (4), and the t-HB seems intermediate for (2).
Color-tunable phosphorescence of 1.10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro-substituents in cocrystals assembled via bifurcated C—I⋯N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor
A series of phosphorescence cocrystals was successfully constructed from 1,4-diiodotetrafluorobenzene (1,4-DITFB) and 4,7-dimethyl-/4,7-diphenyl-/4,7-dichloro-1,10-phenanthroline (DMPhe, DPPhe, DClPhe) via C—I⋯N halogen bonding.
Identification of a deleterious phase in photocatalyst based on Cd1−xZnxS/Zn(OH)2 by simulated XRD patterns
XRD pattern of a deleterious phase in photocatalyst based on Cd1-xZnxS/Zn(OH)2 contains two relatively intensive asymmetric peaks with d-spacings of 2.72 and 1.56 Å. Very small diffraction peaks with interplanar distances of (d) : ~ 8.01, 5.40, 4.09, 3.15, 2.49 and 1.35 Å are characteristic of this phase but not always observed. To identify this phase, the XRD patterns were calculated for three models: sheet-like β-Zn(OH)2, sheet-like hydrozincite Zn5(CO3)2(OH)6 and turbostratic hydrozincite. Simulations revealed the formation of nanocrystalline turbostratic hydrozincite-like phase. It was shown that this phase decomposes into ZnO in air above 200oC.