Results 151 to 160 of about 379,037 (236)

Probing Weak Halogen Bonding in Aqueous Solution. [PDF]

J Am Chem Soc
Herbst MA, Wu L, Woordes YT, Peintner S, Xin J, Boeckler FM, Xu Z, Zhu W, Navarro-Vázquez A, Erdelyi M.   +9 more
europepmc   +1 more source

Probing Halogen Bonding via Paramagnetic NMR

, 2018
Halogen Bonding is a spectacle that has recently received widespread attention, despite the fact that it was discovered over 200 years ago. This fundamental interaction is vastly abundant in today’s world, and a better understanding of it would enable us
Wilcox, Scott,, Erdélyi, Máté,
core  

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Negative σ-Holes on Fluorine in Molecules Revisited: Halogen Bonding or Counterintuitive, Anti-Electrostatic Interactions? [PDF]

Int J Mol Sci
Varadwaj PR, Marques HM, Grabowski I, Husain MM.   +3 more
europepmc   +1 more source

Catalyst‐Controlled Divergent Strain‐Release Amination and Skeletal Remodeling of Bicyclo[1.1.0]Butanes

Angewandte Chemie, EarlyView.
Catalyst‐controlled nitrene transfer unlocks divergent reactivity of bicyclo[1.1.0]butanes. Rhodium catalysis promotes selective strain‐release amination to access cyclobutene and cyclobutane amino‐acid scaffolds, whereas visible‐light photocatalysis redirects nitrene reactivity toward double amination and skeletal remodeling, providing a complementary
Aksar Ali, Lennard Kloene, Justus Koedel, Yifan Guo, Minakshi Altia, Rene M. Koenigs   +5 more
wiley   +2 more sources

Design of Nanomaterial-Based Sensors for Enhanced Halogen Bonding. [PDF]

ACS Omega
Edelman BH, Sheppard CW, Chuidian LA, Vinnikov A, Bevc F, Hughes LB, Parish CA, Kittredge KW, Leopold MC.   +8 more
europepmc   +1 more source

Bromide‐Activated Four‐Electron Iodine Chemistry Enabled by a Pyridinium‐Integrated Hydrogel Electrolyte

Angewandte Chemie, EarlyView.
An experimental–computational framework links I‐X bond polarization and the hydrolytic stability of IX2− intermediates. Guided by this insight, PyBr is introduced as a functional bromide source to activate highly reversible I0/I+ chemistry and integrated with a zincophilic sulfonate‐rich hydrogel. This design enables 20 000 stable cycles in a coin cell
Rujiao Ma, Shao‐Jian Zhang, Xun Zhao, Yiyang Hu, Han Wu, Junnan Hao   +5 more
wiley   +2 more sources

Halogen bonding and hydrogen bonding fluorescent anion sensing at the solid-liquid interface. [PDF]

Chem Sci
Hein R, Sharafeldin M, Mitchell EJ, Davis JJ, Beer PD.   +4 more
europepmc   +1 more source

Borosulfates Hosting Se42+ Ions—Crystal Structures, Chemical Bonding, Optical Spectroscopy, and Magnetism

Angewandte Chemie, EarlyView.
Apart from (transition) metal (oxo)halides only few hosts stabilize chalcogenide cations in purely oxoanionic coordination environment. Herein, we report on five borosulfates containing the Se42+ ion and characterize the compounds using X‐ray diffraction, diffuse reflectance spectroscopy, density functional theory (DFT) calculations along with magnetic
Erich Turgunbajew, Marios Symeonidis, Jörn Bruns, Sara N. Özbay, Jan Langwald, Mathias S. Wickleder, Robert E. Dinnebier, Linda S. Reitz, Richard Dronskowski, Lars Schumacher, Rainer Pöttgen, Henning A. Höppe   +11 more
wiley   +2 more sources

Exploring the Competition between Halogen Bonding and CH Hydrogen Bonding in Bromoarenes Using an Aryldiyne Template. [PDF]

ACS Org Inorg Au
Schultz MA, Randazzo ET, Stindt RA, Riha SC, Scanlon JD, Bosch E, Bowling NP.   +6 more
europepmc   +1 more source