Results 81 to 90 of about 5,423 (180)

A Crystalline Ylide‐Stabilized Stibenium Cation

European Journal of Inorganic Chemistry, EarlyView.
The isolation of a stibenium cation stabilized by two thiophosphinoyl‐tethered ylide groups is reported. The cation is accessible via salt metathesis of the metalated ylide with SbCl3 and features CSb single bonds, with lone pairs remaining localized at the ylidic carbon atoms.
Daniel Knyszek, Margarita Shishkova, Leif Kelling, Henning Steinert, Viktoria H. Gessner   +4 more
wiley   +1 more source

Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride

Acta Crystallographica Section E: Crystallographic Communications
The title compound, C11H6N3SSe+·Cl−, produced by the reaction between 3,4-dicyanothiophene and 2-pyridylselenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se..
Alexander A. Sapronov, Evgeny A. Dukhnovsky, Alexey S. Kubasov, Alexander S. Novikov, Maria M. Grishina, Ekaterina V. Dobrokhotova, Milena R. Komarovskikh, Namiq Q. Shikhaliyev, Mehmet Akkurt, Ajaya Bhattarai, Alexander G. Tskhovrebov   +10 more
doaj   +1 more source

NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA

Química Nova, 2016
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena   +2 more
doaj   +1 more source

Molekulare Modelle intermetallischer Phasen: Selektive Alkylamid‐Ligand‐Entschützung steuert die Bildung von Co/Ga‐Clustern

Angewandte Chemie, Volume 138, Issue 19, 4 May 2026.
Der bimetallische M14‐Cluster [Co3Ga2]H(μ2‐GaTMP)9 wurde durch einen ko‐reduktiven Ansatz erzielt. Dieser Ansatz nutzt Mg und H2, um den Ga‐TMP‐Liganden selektiv zu entschützen und das TMP abzufangen, was zur Bildung eines gemischtmetallischen Co/Ga Clusterkerns führt, was diesen zu einem strukturellen Vertreter eines vergleichbaren Gegenstücks der ...
Fabrizio E. Napoli, Raphael Bühler, Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Christian Gemel, Roland A. Fischer   +6 more
wiley   +1 more source

Real-Time Propagation TDDFT and Density Analysis for Exciton Couplings Calculations in Large Systems [PDF]

, 2019
Photo-active systems are characterized by their capacity of absorbing light energy and transforming it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems.
Jornet-Somoza, Joaquim, Lebedeva, Irina
core   +5 more sources

Molecular Mimics of Intermetallic Phases: Selective Alkylamide‐Ligand Deprotection Drives Co/Ga Cluster Formation

Angewandte Chemie International Edition, Volume 65, Issue 19, 4 May 2026.
The bimetallic M14 cluster [Co3Ga2]H(μ2‐GaTMP)9 was achieved by a co‐reductive approach utilizing Mg and H2 to selectively deprotect and capture the Ga‐TMP metallo‐ligands, forming a Co/Ga alloyed cluster kernel, making it a structural representative of a related solid‐state counterpart.
Fabrizio E. Napoli, Raphael Bühler, Johannes Stephan, Samia Kahlal, Jean‐Yves Saillard, Christian Gemel, Roland A. Fischer   +6 more
wiley   +1 more source

QTAIM Based Computational Assessment of Cleavage Prone Bonds in Highly Hazardous Pesticides

Toxics
Highly Hazardous Pesticides (HHPs) pose severe risks to human health and the environment, making it essential to understand their molecular stability and degradation pathways. In this study, the Quantum Theory of Atoms in Molecules (QTAIM) was applied to
Andrés Aracena, Sebastián Elgueta, Sebastián Pizarro, César Zúñiga   +3 more
doaj   +1 more source

Relativistic-dft study of the electronic structure, bonding and energetic of the [ref8]־ and [uf8]2- ions [PDF]

, 2013
Indexación: ScieloABSTRACT In this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions.
Rabanal-León, Walter A.
core  

Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

Crystals, 2016
The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira, Edilson B. Alencar Filho, Mário L. A. A. Vasconcellos   +2 more
doaj   +1 more source

2-(methylamido)pyridine–borane : a tripod κ3N,H,H-ligand in trigonal bipyramidal rhodium(I) and iridium(I) complexes with an asymmetric coordination of its BH3 group [PDF]

, 2016
The complexes [M(κ3N,H,H-mapyBH3)(cod)] (M = Rh, Ir; HmapyBH3 = 2-(methylamino)pyridine–borane; cod = 1,5-cyclooctadiene), which contain a novel anionic tripod ligand coordinated to the metal atom through the amido N atom and through two H atoms of the ...
Brugos, Javier, Cabeza, Javier A., Garcia-Álvarez, Pablo, Kennedy, Alan R., Pérez-Carreño, Enrique, Van der Maelen, Juan F.   +5 more
core   +4 more sources