Results 71 to 80 of about 5,423 (180)

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect

Molecules, 2022
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight with a ...
Danish Khan, Leonardo J. Duarte, Paul L. A. Popelier   +2 more
doaj   +1 more source

Covalency and ionicity do not oppose each other : relationship between Si-O bond character and basicity of siloxanes [PDF]

, 2018
Covalency and ionicity are orthogonal rather than antipodal concepts. We demonstrate for the case of siloxane systems [R3Si-(O-SiR2)(n)-O-SiR3] that both covalency and ionicity of the Si-O bonds impact on the basicity of the Si-O-Si linkage.
Beckmann, Jens, Bultinck, Patrick, Chandler, Graham S, Fugel, Malte, Grabowsky, Simon, Hesse, Maxie F, Jayatilaka, Dylan, Karton, Amir, Pal, Rumpa, Turner, Michael J   +9 more
core   +1 more source

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

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

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

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

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

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

Carbon-sulfur bond strength in methanesulfinate and benzenesulfinate ligands directs decomposition of Np(v) and Pu(v) coordination complexes. [PDF]

, 2020
Gas-phase coordination complexes of actinyl(v) cations, AnO2+, provide a basis to assess fundamental aspects of actinide chemistry. Electrospray ionization of solutions containing an actinyl cation and sulfonate anion CH3SO2- or C6H5SO2- generated ...
Gibson, John K, Gong, Yu, Réal, Florent, Saab, Mohamad, Vallet, Valérie   +4 more
core   +3 more sources