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Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
(American Chemical Society, 2012)
The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...
Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case
(American Chemical Society, 2013)
We herein report on the usefulness of the reactivity indices
profiles along a reaction coordinate. The model is tested to fully describe
the reaction mechanism of the title reactions. Group nucleophilicity and
electrophilicity ...
Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case
(American Chemical Society, 2013)
We herein report on the usefulness of the reactivity indices
profiles along a reaction coordinate. The model is tested to fully describe
the reaction mechanism of the title reactions. Group nucleophilicity and
electrophilicity ...
The reaction force: three key points along an intrinsic reaction coordinate
(GURU NAK DEV UNIVERSITY, 2005)
Oxygen Reduction Reaction at Penta-Coordinated Co Phthalocyanines
(Frontiers Media S.A., 2020-01)
From the early 60s, Co complexes, especially Co phthalocyanines (CoPc) have been extensively studied as electrocatalysts for the oxygen reduction reaction (ORR). Generally, they promote the 2-electron reduction of O2 to ...
Synthesis and spectroscopic characterization of a novel coordination polymer of palladium(II) with pyrazole and azido ligands
(2002-12-01)
The one-dimensional coordination polymer of palladium(II) with pyrazolato (Pz -) and azide (N 3 -) as bridging ligands, of formula [Pd 3(μ-N 3)(μ-Pz) 5] n, has been prepared. From IR and Raman studies it was evidenced the ...
Synthesis and spectroscopic characterization of a novel coordination polymer of palladium(II) with pyrazole and azido ligands
(2002-12-01)
The one-dimensional coordination polymer of palladium(II) with pyrazolato (Pz -) and azide (N 3 -) as bridging ligands, of formula [Pd 3(μ-N 3)(μ-Pz) 5] n, has been prepared. From IR and Raman studies it was evidenced the ...
Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective
(AMER CHEMICAL SOC, 2012)
Studying chemical reactions involves the knowledge of the reaction mechanism. Despite activation barriers describing the kinetics or reaction energies reflecting thermodynamic aspects, identifying the underlying physics ...