Results 161 to 170 of about 7,785 (240)

On the Ability of Bismuth to Couple Weakly Coordinating Anions

Angewandte Chemie, Volume 138, Issue 29, 13 July 2026.
Motivated by the growing number of catalytic processes based on high‐valent Bi, we investigated in silico the reductive elimination step responsible for the coupling of weakly coordinating anions. Relativistic contributions appeared to be decisive to the electronic description of the intermediates involved in this process.
Lucas Mele, Reena Balhara, Dimitrios A. Pantazis, Josep Cornella   +3 more
wiley   +2 more sources

Substituent and Ring-Number Effects on the Kinetics of PAH + OH Reactions: A QSAR-DOE Approach with Tunneling Corrections. [PDF]

Molecules
Parzych C, Baradyn M, Ratkiewicz A.
europepmc   +1 more source

Dinuclear Copper(I) Complexes Featuring Metal–Metal Interactions and a μ2‐Bridging Phosphane With Additional Olefinic Binding Sites

Chemistry – A European Journal, Volume 32, Issue 27, 17 July 2026.
A Cu2P triangle captured in a tetrapodal phosphane tris(olefin) ligand, where all binding forces are weak apart from the Cu─P interaction. ABSTRACT The molecule Ptrop3 contains in each trop unit (trop = dibenzo[a,d]cyclohepten‐5‐yl) a rigid central seven‐membered ring with an olefinic binding site making Ptrop3 potentially a tetradentate ligand ...
Zhongshu Li, Daniel Himmelbauer, Jan Oswald, Michael Wörle, René Verel, Zoltán Benkő, Hansjörg Grützmacher   +6 more
wiley   +1 more source

On the unexpected mechanism of isomerization in tautomerizable azo photoswitches. [PDF]

Commun Chem
Hillel C, Barrett CJ, Pietro WJ, Mermut O.   +3 more
europepmc   +1 more source

Reaction Enumeration Based on NBO‐Informed Molecular Graphs

Journal of Computational Chemistry, Volume 47, Issue 19, 15 July 2026.
NBO‐informed molecular graphs represent chemistry via valence orbitals rather than atomic connectivity, enabling consistent reaction analysis across environments. By identifying delocalized motifs and increasing complexity adaptively, the framework enables efficient exploration of inaccessible mechanisms and diverse catalytic and reaction networks for ...
Javier E. Alfonso‐Ramos, Thijs Stuyver
wiley   +1 more source

The Reactivity of Bispidine Ligand Based Iron(IV) and Iron(V) Oxido Species for the Demethylation of Acetic Acid. [PDF]

J Comput Chem
Velmurugan G, Comba P.
europepmc   +1 more source

Expansion of the Metal‐Involving Noncovalent Interaction Repertoire: The Case of Pd(II) and Pt(II) Triel Bonding

ChemPhysChem, Volume 27, Issue 13, 14 July 2026.
This study reveals that square planar Pd and Pt complexes can act as nucleophiles, forming directional triel bonds with boron‐based acceptors. Using energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO), we demonstrate a transition from dispersion‐driven to dative‐covalent interactions.
Rosa M. Gomila, Antonio Frontera
wiley   +1 more source

Conformational analysis of difluoromethylornithine: factors influencing its gas-phase and bioactive conformations. [PDF]

Beilstein J Org Chem
Freitas MP.
europepmc   +1 more source

σ-Resonance Stabilization of Aminomethylene by N-Halogenation. [PDF]

J Comput Chem
Medvedko S, Bhagat V, Wagner JP.
europepmc   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +1 more source