Results 61 to 70 of about 2,837 (184)

SO2 Transfer Enabled by an Easy‐to‐Handle Ionic Liquid

Chemistry – A European Journal, EarlyView.
Best of both worlds: The ionic liquid [NEt3Me][Cl(SO2)n] unites the atom economy and low cost of sulfur dioxide with the safety and applicability of common surrogates, streamlining SO2 transfer to access to 3‐sulfolenes, sulfonamides, and SuFEx reagents.
Johanna S. Sturm, Letizia Lanfredi, Severin Erbertseder, Marius Balizs, Patrick Voßnacker, Simon Steinhauer, Merlin Kleoff, Anja Wiesner, Niklas Limberg, Patrick Pröhm, Franz‐Lucas Haut, Sebastian Riedel   +11 more
wiley   +1 more source

Dynamic and Static Nature of Br4σ(4c–6e) and Se2Br5σ(7c–10e) in the Selenanthrene System and Related Species Elucidated by QTAIM Dual Functional Analysis with QC Calculations

Bioinorganic Chemistry and Applications, 2020
The nature of Br4σ(4c–6e) of the BBr-∗-ABr-∗-ABr-∗-BBr form is elucidated for SeC12H8(Br)SeBr---Br-Br---BrSe(Br)C12H8Se, the selenanthrene system, and the models with QTAIM dual functional analysis (QTAIM-DFA). Asterisks (∗) are employed to emphasize the
Satoko Hayashi, Taro Nishide, Waro Nakanishi   +2 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

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

Molecules, 2019
Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, Om Vadodaria, Korinna Ruiz, Muhammad I. Bhatti   +5 more
doaj   +1 more source

From Charge‐Transfer Adducts to (Tri)Halide‐Templated Supramolecular Cages: Covalent vs Ionic Products in the Reactions of Pyridin‐4‐ylthio‐Substituted Tetrathiafulvalene With Dihalogens and Interhalogens

Chemistry – A European Journal, EarlyView.
The reactions between tetra(pyridin‐4‐ylthio)tetrathiafulvalene and Br2/I2/ICl/IBr led to a variety of products, including a rare example of neutral 1:4 CT adduct and ionic products showing supramolecular cage motifs at (tri)halide templates. The nature of the reaction products was elucidated based on XRD analysis, Raman spectroscopy and QTAIM, NCI ...
Anna Caria, Stéphane A. Baudron, M. Carla Aragoni, Vito Lippolis, Anna Pintus, Enrico Podda, Massimiliano Arca   +6 more
wiley   +1 more source

Physical meaning of the QTAIM topological parameters in hydrogen bonding

Journal of Molecular Modeling, 2014
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only on the total electron density of the hydrogen bonded complexes but also on the intermediate electron density differences derived ...
Duarte, Darío Jorge Roberto, Angelina, Emilio Luis, Peruchena, Nelida Maria   +2 more
openaire   +3 more sources

Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The ionization of anthracene, acridine, and phenazine has been explored, along with the removal of one and two hydrogen atoms, to provide valuable information for astrochemists and to understand the behavior of the resulting structures and their electronic reorganization. Abstract In this study, we systematically explored the stability and isomerism of
Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi   +3 more
wiley   +1 more source

Anionic T‐Shaped Platinum(0) Pincer Complexes and Platinum(I) Intermediates in Radical Reactions With Alkyl Halides

Angewandte Chemie, Volume 138, Issue 30, 20 July 2026.
Two anionic, T‐shaped, d10 platinum(0) complexes containing a PNP pincer ligand have been isolated and characterized. These complexes react with aliphatic C‐Br bonds under formation of a platinum(II) bromide and an alkyl complex, as well as the homocoupled hydrocarbons.
Vincenz J. Kohler, Julia Rößling, Tim M. Diederich, Joachim Ballmann, Regine Herbst‐Irmer, Dietmar Stalke, Lutz H. Gade   +6 more
wiley   +2 more sources

Finding the Perfect Match: Investigation of 1,2‐Diketone‐Based Materials for Use as Cathode Active Material in Rechargeable Magnesium Batteries

Small, EarlyView.
A novel and generally applicable early screening method for 1,2‐diketones via cyclic voltammetry and DFT computations identifies phenanthrenequinone as a suitable candidate as cathode active material for use in RMB. Its successful incorporation into a polymer enabled promising lithium and magnesium battery performance.
Noushine Dorrani, Hendrik Koger, Ingo Krossing, Daniel B. Werz   +3 more
wiley   +1 more source

An IQA/QTAIM Approach to the Chalcogen Bond

Communications in Computational Chemistry
Chalcogen bonds (ChBs) are often interpreted as $\sigma$-hole driven electrostatic interactions between a chalcogen atom and a Lewis base, yet their covalent character remains under active discussion. Here, we present a real-space, reference-free study of prototypical $X_2\mathrm{Ch}\cdots X^-$ complexes ($X=\mathrm{F}, \mathrm{Cl}$; $\mathrm{Ch ...
Fernando Jiménez-Grávalos, Alexander S. Novikov, Ángel Martín Pendás   +2 more
openaire   +1 more source