Results 41 to 50 of about 2,411 (145)
Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
doaj +1 more source
Deriving General Energy Predictors for Pnictogen Bonding
Chemistry – A European Journal, EarlyView.This study derives general energetic predictors for pure pnictogen bonds from nitrogen to bismuth based on the potential energy density at the bond critical point. The research highlights the increasing occurrence of secondary interactions for heavier elements.
Jan Langwald, Antonio Frontera
wiley +1 more source
Data to understand the nature of non-covalent interactions in the thiophene clusters
Data in Brief, 2022 We have reported herein the data to understand the nature and number of non-covalent interactions that stabilize the structures of the thiophene clusters. In addition, we have also provided the optimized Cartesian coordinates of all the structures of the
Alhadji Malloum, Jeanet Conradie
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Small, EarlyView.We present a multimodal, multiscale study of La0.45Sr0.45TiO3 combining experimental and computational approaches to probe its local structure. The results reveal A‐site ordering along [001] and loss of centrosymmetry driven by electrostatic effects.
Marco Pinna +10 more
wiley +1 more source
RSC Advances, 2017 Large water clusters are of particular interest because of their connection to liquid water and the intricate hydrogen bonding networks they possess.
Avijit Rakshit +3 more
openaire +2 more sources
Catching Wyckoff’s Phantom: The Peculiar Crystal Structure of Orthorhombic Cs[ICl2]
Zeitschrift für anorganische und allgemeine Chemie, EarlyView.Over 100 years after the first crystallographic elucidation, the still elusive orthorhombic modification of Cs[ICl2] could be isolated and structurally elucidated from the reaction of aqueous H[ICl4] with Cs2CO3. The [ICl2]− anion shows an unusually large bond length asymmetry, which shows characteristics of a Cl−∙∙∙I–Cl complex with an extremely ...
Jan Langwald +2 more
wiley +1 more source
[O─I─O]+ Halogen‐Bonded Complexes of Pyridine N‐Oxides
Angewandte Chemie, Volume 138, Issue 40, 28 September 2026.The missing puzzle of 3‐center‐4‐electron halogen‐bonded complexes viz. [O─I─O]+ of pyridine N‐oxides are structurally characterized by x‐ray diffraction. Monodentate N‐oxide O‐atom acts as the halogen bond acceptor. Their solution complexations are characterized by 15N NMR spectroscopy.
Rakesh Puttreddy +3 more
wiley +2 more sources
π-Hole Tetrel Bonds—Lewis Acid Properties of Metallylenes
Crystals, 2022 The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel center
Sławomir J. Grabowski
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Diorganotelluride···N Chalcogen Bonds: Analysis and Tuning of Two σ‐Holes
Zeitschrift für anorganische und allgemeine Chemie, EarlyView.Two new chalcogen bond aggregates were analyzed using single crystal X‐ray diffraction: an oligomeric ChB aggregate between bis(pentafluorophenyl) telluride and DABCO, and a monoadduct between (pentafluorophenyl)(phenyl) telluride and quinuclidine. In addition to some of the shortest intermolecular Te···N contacts reported, these structures provide ...
Thokozire Sweetland +5 more
wiley +1 more source
Ambiphilic Ligand Stabilization of Aluminum(I) Fragments: Halides, Cations, and a Hydride
Angewandte Chemie, Volume 138, Issue 40, 28 September 2026.Stabilization of elusive aluminum(I) halides in the framework of an ambiphilic ligand is reported. The unique bonding situation at the trigonal‐bipyramidal aluminum center is analyzed, and the coordination chemistry and Al(I)Br transfer reactivity of the complexes are presented.
Charlotte S. V. Weiß +1 more
wiley +2 more sources