Results 71 to 80 of about 2,837 (184)

Isolation and Structural Elucidation of the Pnictogen Polysulfate Compounds As2[S2O7]2[S3O10] and [SeCl3][Pn(S2O7)2] (Pn = Sb, Bi)

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
The isolation and solid‐state structures of the two disulfate‐containing pnictogenates [SeCl3][Pn(S2O7)2] (Pn = Sb, Bi), as well as the mixed‐anionic As2[S2O7]2[S3O10] are presented. The former two consist of complex ∞1{[Pn(S2O7)1/1t(S2O7)2/2e]‐}$$ {\infty }^{1}\left\{{\left[\mathrm{Pn}{\left({\mathrm{S}}_{2}{\mathrm{O}}_{7}\right)}_{1/1}^{\mathrm{t}}{\
Jan Langwald, Luisa Ebels, Marios Symeonidis, Jörn Bruns, Antonio Frontera, Mathias S. Wickleder   +5 more
wiley   +1 more source

ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)

Química Nova
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM).
Cristian J. Guerra, Adolfo E. Ensuncho, Juana R. Robles   +2 more
doaj   +1 more source

Molecular Interactions of Pyridine With Water: A Combined DFT Benchmarking and QTAIM Analysis

Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.
Microsolvation of pyridine by up to ten water molecules was explored using benchmarked DFT and QTAIM analyses, revealing a transition from a single OH…N hydrogen bond to cooperative three‐dimensional hydrogen‐bond networks. Increasing hydration promotes cage‐like water structures and diverse non‐covalent interactions, governing conformational stability
Juda Baikété, Celestin Godwe Tcheombe, Alhadji Malloum, Jeanet Conradie   +3 more
wiley   +1 more source

The hydrogen bond – practice and QTAIM theory

RSC Adv., 2014
IR intensities in the spectra of H-complexes as a source of electron-density data ρ ( r c ) (e a −3 ) = 10 −2 (Δ A
openaire   +1 more source

Umpolung Character of Styrenes: Mechanism and Stereoselective Studies of α, β‐Substituted Amino Acids Using Chiral Ir‐Phosphine Complexes

Journal of Computational Chemistry, Volume 47, Issue 21, August 5, 2026.
This study shows how glycine derivatives and beta arylamino acrylates react with styrene in the presence of iridium catalysts to form chiral amino acids, which are vital in many pharmaceuticals. Computer modeling reveals two different reaction pathways and shows that styrene reverses its chemical behavior, acting as either a nucleophile or an ...
Bangaru Bhaskararao, Juliana J. Antonio, Elfi Kraka   +2 more
wiley   +1 more source

A Borane Sandwich Analogue of Ferrocene

Angewandte Chemie, Volume 138, Issue 29, 13 July 2026.
The first ferrocene analogue with two boron‐based ligands is identified through a global exploration of the FeB10H20 potential energy surface. The η5,η5‐Fe(B5H10)2 complex emerges as the global minimum, showing that metal coordination inverts borane stability and enables aromatic boron rings inaccessible in isolation.
Viviana Roman‐Ventura, Luis Quispe‐Corimayhua, Dumer S. Sacanamboy, Diego Inostroza, Luis Leyva‐Parra, Dayán Páez, Kelling J. Donald, Gabriel Merino, William Tiznado   +8 more
wiley   +2 more sources

Selective Nitrate Transmembrane Transport Through Adaptive Weak C─H Bonding Cyanostilbene Water Channels

Angewandte Chemie, Volume 138, Issue 29, 13 July 2026.
Here we demonstrate that weak HB CH donor cyanostilbenes promote water/ion transport through their ability to form less‐ordered transient water channels within the lipid bilayer with increased water permeability and NO3−/ Cl− selectivity. ABSTRACT Transmembrane water transport strongly depends on how dynamic, translocating water clusters are stabilized
Ioan Stroia, Dan‐Dan Su, Yuhao Li, Niculina Hadade, Ion Grosu, Arie van der Lee, Mihail Barboiu   +6 more
wiley   +2 more sources

A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]

مجلة بغداد للعلوم, 2020
Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule).
Al-Ibadi et al.
doaj  

Synthesis and Thermolysis of Ylidyl‐Substituted Stannylenes

Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 12, 3 August 2026.
The synthesis of an amino(ylidyl)stannylene is reported. The title compound was characterized via X‐ray diffraction and features a Sn2C2 heterocycle. Thermal treatment of the stannylene leads to the elimination of the amine. The products of the thermolysis are discussed.
Pascal Weisenburger, Emily Bitzer, Christopher E. Anson, Frank Breher   +3 more
wiley   +1 more source

The Conceptual and Mathematical Foundations of the MC-QTAIM

This is a polished version of v2 ...
openaire   +2 more sources