Results 101 to 110 of about 19,276 (249)
Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate
Asian Journal of Chemistry, 2019 The comprehensive elucidation of the crystal structure, vibrational and Hirshfeld surface analysis of new crystalline product anilinium malonate C6H5NH3 +. C3H3O4 – are presented in this communication. Single crystals of anilinium malonate have been grown by the method of slow evaporation at room temperature.
F. Mary Anjalin +3 more
openaire +1 more source
AIMNet2‐NSE: A Transferable Reactive Neural Network Potential for Open‐Shell Chemistry
Angewandte Chemie, Volume 138, Issue 5, 28 January 2026.AIMNet2‐NSE enables accurate modeling of open‐shell radical chemistry through neural spin‐charge equilibration (NSE). This machine learning interatomic potential predicts radical reaction energies, barriers, and spin‐crossing events with near‐DFT accuracy while offering five orders of magnitude computational speedup, making high‐throughput exploration ...
Bhupalee Kalita +7 more
wiley +2 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2018 Two independent molecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles ...
Ming Yueh Tan +4 more
doaj +1 more source
Super-Nernstian Shifts of Interfacial Proton-Coupled Electron Transfers : Origin and Effect of Noncovalent Interactions [PDF]
, 2015 The support of the University of Aberdeen is gratefully acknowledged. C.W. acknowledges a summer studentship from the Carnegie Trust for the Universities of Scotland. E.P.M.L.
Andreu, Rafael +7 more
core +2 more sources
Rare Metals, EarlyView.ABSTRACT Organic‐inorganic hybrid perovskites (OIHPs) with white‐light emission have significant potential in solid‐state lighting and display due to the designable structure and excellent luminescent properties. However, OIHPs are prone to damage during bending due to the brittleness of crystals, which limits their application in the field of flexible
Jinyu Xu +8 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2018 The title cluster compound, [Ru3(C19H17PS)(CO)11], comprises a triangle of Ru0 atoms, two of which are bonded to four carbonyl ligands. The third metal atom is bound to three carbonyl ligands and the phosphane-P atom of a dissymmetric phosphane ligand ...
Omar bin Shawkataly +4 more
doaj +1 more source
The effect of chalcogen substitution on the structure and spectroscopy of 4,7-dimethyl-2: H -chromen-2-one/thione analogues [PDF]
, 2017 4,7-Dimethyl-2H-chromen-2-one (1) and its novel sulfur analogue 4,7-dimethyl-2H-chromen-2-thione (2) were synthesized and fully characterized by spectroscopic methods and mass spectrometry. The crystal structure of compound 2 has been determined by X-ray
Delgado Espinosa, Zuly Yuliana +5 more
core +2 more sources
Zeitschrift für anorganische und allgemeine Chemie, EarlyView.Mn, As, and S or Se react in liquid NH3 to the Zintl ions (As4S6)2– and (As2Se6)2–. Simultaneously, the arsenic nitride chalcogenides As3NS3 and As3NSe3 are formed. Their isotypic structures contain planar trigonal NAs3 groups connected via chalcogen bridges to 1D‐strands forming channels that can host solvent molecules.
Frederik Hermann +4 more
wiley +1 more source
Crystal structures and Hirshfeld surfaces of two 1,3-benzoxathiol-2-one derivatives [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2018 The crystal structures of 6-methoxy-1,3-benzoxathiol-2-one, C9H8O3S, (I), and 2-oxo-1,3-benzoxathiol-6-yl acetate, C9H6O4S, (II), are described. Compound (I) is almost planar (r.m.s. deviation for the non-H atoms = 0.011 Å), whereas (II) shows a substantial twist between the fused-ring system and the acetate substituent [dihedral angle = 74.42 (3 ...
Chazin, Eliza de L. +5 more
openaire +4 more sources
Crystal Structures and Intermolecular Interactions in α$\alpha$‐ and β$\beta$‐phosgene
Angewandte Chemie, Volume 138, Issue 2, 9 January 2026.Despite its notorious reputation as a war gas, phosgene (COCl2${\rm COCl}_2$) is one of the most important intermediate chemicals in industry. In this study, we present the crystal structures of two phosgene polymorphs as deduced from powder neutron diffraction and show which intermolecular interactions stabilise the different modifications.
Sven Ringelband +6 more
wiley +2 more sources