Results 71 to 80 of about 5,414 (187)

Intramolecular Matere Bonds in Isostructural Rubidium (18‐Crown‐6) Pertechnetate and Perrhenate Dimers

European Journal of Inorganic Chemistry, EarlyView.
Two rubidium cations that are not fully encapsulated by 18‐crown‐6 are bridged by two pertechnetate units to form a dimer. These two pertechnetate units are nearly linearly aligned to each other to form Matere bonds (MaBs), a type of noncovalent σ‐hole interaction.
Clarence Yong, Sergi Burguera, Dennis Grödler, Christoph Lenting, Hakim Ibrahim, Mathias S. Wickleder, Antonio Frontera, Erik Strub   +7 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

Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

Data in Brief, 2022
The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”.
Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti   +3 more
doaj   +1 more source

Assessing covalency in equatorial U-N bonds:density based measures of bonding in BTP and isoamethyrin complexes of uranyl [PDF]

, 2016
Calculations performed at the density functional level of theory have been used to investigate complexes of uranyl with the expanded porphyrin isoamethyrin and the bis-triazinyl-pyridine (BTP) ligands, the latter of which is well-known to be effective in
Di Pietro, Poppy, Kerridge, Andrew
core   +1 more source

Phosphoryl Halogen and Hydrogen Bonding Controls the Solid‐State Structures of Aryl Halide‐Containing Phosphonates

European Journal of Inorganic Chemistry, EarlyView.
Intramolecular (RO)2PO→Halogen interaction versus intermolecular (RO)2PO···HOH hydrogen bonds. Although the O···I distance is shorter than the sum of the van der Waals radii of the atoms involved, there is no covalency involved in this interaction.
David Mross, Paweł Horeglad, Bastian Grabe, Wolf Hiller, Vito Lippolis, Massimiliano Arca, Klaus Jurkschat   +6 more
wiley   +1 more source

Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density

, 2011
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space.
Ayers, Paul W., Bultinck, Patrick, Ghillemijn, Dieter, Van Neck, Dimitri, Vanfleteren, Diederik, Waroquier, Michel   +5 more
core   +1 more source

Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis [PDF]

, 2014
A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density changes taking place along the ...
Andres, Juan, González Navarrete, Patricio, Safont Villarreal, Vicent Sixte   +2 more
core   +1 more source

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

Fluorination Effects in XPhos Gold(I) Fluorothiolates

Inorganics, 2021
Gold phosphine derivatives such as thiolates have been recently proposed as catalysts or catalyst precursors. The relevance of the supramolecular environment on the fine-tuning of the catalytical activity on these compounds incentivizes the use of tools ...
Guillermo Moreno-Alcántar, Cristian Díaz-Rosas, Alberto Fernández-Alarcón, Luis Turcio-García, Marcos Flores-Álamo, Tomás Rocha-Rinza, Hugo Torrens   +6 more
doaj   +1 more source