Results 61 to 70 of about 6,048 (214)
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 +2 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 +6 more
doaj +1 more source
QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
, 2016 The topological analysis, based on the quantum theory of atoms in molecules (QTAIM) of Bader and the ETS-NOCV charge and energy decomposition method have been used to characterize coordination bonds, chelating rings, and additional intramolecular ...
Krishna K. Govender (2145934) +3 more
core +1 more source
Open ChemistryIn this study, graphene oxide/zinc oxide (GO/ZnO) nanocomposite was synthesized for the removal of Nd(III) ions from aqueous solutions. GO was prepared using a modified Tour method, while ZnO nanoparticles were synthesized via the hydrothermal method ...
Yusan Sabriye +7 more
doaj +1 more source
Data in Brief, 2022 Theoretical understanding of dimethylsulfoxide (DMSO) liquid depends on the understanding of the DMSO clusters. In this work, we provide the structures and the energetics of the DMSO clusters.
Alhadji Malloum, Jeanet Conradie
doaj +1 more source
QTAIM analysis dataset for non-covalent interactions in furan clusters
, 2021 Furan clusters are very important to understand the dynam- ics and properties of the furan solvent. They can be used combined with quantum cluster equilibrium theory to theo- retically determine the thermodynamics properties of the fu- ran solvent.
Conradie, Jeanet, Malloum, Alhadji
core +1 more source
IUCrDataThe crystal structure of the title salt, C4H13N52+·2Br−, is reported in space group P21/c, with Z = 4. Unexpectedly, this crystal is not isomorphous to the dichloride analogue, which has been reported in space group P21 (Z = 2).
Aarón Pérez-Benítez +3 more
doaj +1 more source
Deriving General Energy Predictors for Pnictogen Bonding
Chemistry – A European Journal, EarlyView.This study derives general energetic predictors for pure pnictogen bonds from nitrogen to bismuth based on the potential energy density at the bond critical point. The research highlights the increasing occurrence of secondary interactions for heavier elements.
Jan Langwald, Antonio Frontera
wiley +1 more source
Attractive Ni…O Interactions Enable Non‐Alternating Ethylene‐Carbon Monoxide Copolymerization
Angewandte Chemie, Volume 138, Issue 36, 1 September 2026.Attractive Ni···O interactions are established in phosphine‐imidated and phosphine‐phenolate nickel catalysts, enabling non‐alternating ethylene‐carbon monoxide copolymerization, resulting in superior CO tolerance, productivity and stability compared to the state‐of‐the‐art benchmark.
Yajun Zhao +5 more
wiley +2 more sources
Molecules, 2019 Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules.
Maximiliano Martínez-Cifuentes +4 more
doaj +1 more source