Articles with "crystallographic computational" as a keyword



Photo by bermixstudio from unsplash

Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly.

Sign Up to like & get
recommendations!
Published in 2017 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.7b05689

Abstract: Assembly of a family of 12 supramolecular compounds containing [AnO2Cl4]2- (An = U, Np, Pu), via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I), is reported. These materials… read more here.

Keywords: hybrid materials; crystallographic computational; materials crystallographic; non covalent ... See more keywords
Photo by dhban5 from unsplash

Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4'-functionalized terpyridine cations.

Sign Up to like & get
recommendations!
Published in 2017 at "Acta crystallographica. Section C, Structural chemistry"

DOI: 10.1107/s2053229617016308

Abstract: We report herein the synthesis, crystallographic analysis and a study of the noncovalent interactions observed in the new 4'-substituted terpyridine-based derivative bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2''-terpyridine-1,1''-diium] tris[tetrachloridozincate(II)] monohydrate, (C24H19N4)2[ZnCl4]3·H2O or (ITPH3)2[ZnCl4]3·H2O, where (ITPH3)3+ is the triply protonated cation derived… read more here.

Keywords: triply protonated; terpyridine; zncl4; computational study ... See more keywords