Results 31 to 40 of about 45 (42)
Crystallographic, electronic and vibrational properties of 2D silicate monolayers
Journal of Applied Crystallography, Volume 58, Issue 2, Page 349-362, April 2025.The present work reports a density functional theory investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)3Si3AlO10(OH)2, with Mg/Fe ratio ≥ 2] and how they change with different Fe2+/Mg2+ substitutions in the octahedral sheet.Phyllosilicates are promising materials for optoelectronic ...
Gianfranco Ulian, Giovanni Valdrè
wiley +1 more source
Computation screening for incorrectly determined cocrystal structures
Acta Crystallographica Section B, Volume 81, Issue 2, Page 208-216, April 2025.Computational salt–cocrystal differentiation, based on density functional theory improved by up‐to‐date functionals rSCAN and r2SCAN, has been tested for 404 structures. Several problematic structures have been redetermined.Pharmaceutical solid forms, like salts and cocrystals, play a crucial role in drug formulation.
Simona Chalupná +4 more
wiley +1 more source
Angewandte Chemie, Volume 137, Issue 22, May 26, 2025.A NiII–acetylide framework, TPA‐Ni(PBu3)2‐GY, demonstrates exceptional performance in the photocatalytic CO2 reduction. Synergistic effects, including d–p orbital overlap between NiII and alkynyl carbon atoms (─C≡C─NiII(PBu3)2─C≡C─), a π‐conjugated organic moiety, and an auxiliary coordinated ligand tributylphosphine‐derived hydrophobic nanoconfined ...
Yingying Qin +4 more
wiley +2 more sources
Intrusion of quantum crystallography into classical lands
Acta Crystallographica Section B, Volume 81, Issue 2, Page 168-180, April 2025.One hundred years after the quantum theory established position and momentum as incompatible quantities, quantum crystallography offers a way to visualize electron phase space behaviour in crystals.This article, written on the occasion of the International Year of Quantum Science and Technology, explores the development of alternative approaches to ...
Sizhuo Yu, Jean-Michel Gillet
wiley +1 more source
Acta Crystallographica Section C, EarlyView.Aminocarb, a synthetic pesticide, was crystallized and characterized by single‐crystal and powder X‐ray diffraction. The structural stability and intermolecular interactions were investigated using differential scanning calorimetry (DSC) and density functional theory (DFT). The results show that the compound is chemically stable, and the two dominating
Oluwatoyin Akerele, Andreas Lemmerer
wiley +1 more source
Angewandte Chemie, Volume 137, Issue 20, May 12, 2025.Quenching xenon's thirst by its coordination to water in the 18‐crown‐6 complexes, [(CH2CH2O)6(H2O)XeO3] ⋅ H2O and [(CH2CH2O)6(H2O)XeO3]2⋅ 2H2O ⋅ HF, provides the first examples of Xe‐ ‐ ‐O bonded noble‐gas hydrates. These complexes, along with (CH2CH2O)4XeO3, were characterized by Raman spectroscopy, X‐ray crystallography, and computational studies ...
Katherine M. Marczenko +3 more
wiley +2 more sources
Applied Organometallic Chemistry, Volume 39, Issue 7, July 2025.Mn (II) complex with 4‐iodo‐pyridine‐2‐carboxylic acid and 5,5′‐dimethyl‐2,2′‐bipyridine has shown significant potential for nonlinear optical (NLO) applications, as evidenced by both static and frequency‐dependent NLO analyses. This is attributed to the interaction between Mn (II) ion and the coordinated ligands, which facilitates intramolecular ...
Ömer Tamer +5 more
wiley +1 more source
Chemistry – A European Journal, Volume 31, Issue 31, June 3, 2025.Cyanothiazoles, paired with copper(I) iodide, form complexes with luminescent properties. X‐ray crystallography revealed two types of coordination polymers, while spectroscopic, synchrotron, and electric measurements supported by density functional (DFT) calculations studies highlighted their unique electronic features, offering a foundation for future
Karolina Gutmańska +12 more
wiley +1 more source
Facile Synthesis of Isomeric Hexacyanopyidine Triphenylene Derivatives
ChemistrySelect, Volume 10, Issue 21, June 4, 2025.Four novel isomers of hexacyanopyidine triphenylene derivatives were synthesized via nucleophilic substitution in high yields, with straightforward purification by solvent washing. All compounds were characterized by NMR, IR, UV, CHN analysis, mass spectrometry, and SCXRD.
Alborz Bavandsavadkouhi +4 more
wiley +1 more source
Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
Journal of Applied Crystallography, Volume 58, Issue 3, Page 678-687, June 2025.The synthesis and quantum crystallographic analysis of the chemical bonding within WYLID, 2‐(dimethyl‐λ4‐sulfaneylidene)‐[1,2′‐biindenylidene]‐1′,3,3′(2H)‐trione, a condensation product of YLID which is the most widely used calibrant for laboratory diffractometers, is presented.
Florian Meurer +6 more
wiley +1 more source