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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 ...
Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis
(AMER CHEMICAL SOC, 2012)
The reaction mechanism of the hemiacetal formation from formaldehyde and methanol has been studied theoretically at the B3LYP/6-311+ +G(d,p) level. In addition to the study of the reaction between the isolated reactants, ...
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux
(Springer Verlag, 2014)
© 2014, Springer-Verlag Berlin Heidelberg.The mechanism of Menshutkin reaction, NH3 + CH3Cl = [CH3–NH3]+ + Cl-, has been thoroughly studied in both gas and solvent (H2O and cyclohexane) phase. It has been found that solvents ...
Ag precipitation and dissolution reactions in the Cu-3 wt.% Al-4 wt.% Ag alloy
(Elsevier B.V., 2006-12-15)
The Ag precipitation and dissolution reactions in the Cu-3 wt.% Al-4 wt.% Ag alloy were studied using isothermal and non-isothermal analyses. The activation energy values, obtained for the Ag precipitation reaction indicated ...
Prediction of effective reaction rates in catalytic systems of multiple reactions using one-dimensional models
(Elsevier Science Sa, 2018-03)
In this work two one-dimensional (1D) models are used to approximate the catalytic behavior of three-dimensional (3D) shaped pellets. One of the 1D models employs a single parameter and is identified as Generalized Cylinder ...
Competing mechanisms for the reaction of dichloropropynylborane with 2-tert-butylbutadiene. Diels-Alder reaction versus alkynylboration
(Royal Society of Chemistry, 2015-05)
Density functional theory and the quantum theory of atoms in molecules approach were used to study two competing process: the Diels-Alder reaction (DA) and the 1,4-alkynylboration (AB) between dichloropropynylborane (1) ...
Reaction functions for weakly bound systems
(ELSEVIER SCIENCE BV, 2009)
We propose a new technique to analyze total reaction cross sections. In this technique, which has been previously applied to fusion reactions, the experimental data are used to build a dimensionless reaction function, which ...
Origin of the synchronicity on the transition structures of polar diels-alder reactions. Are these reactions [4+2] processes?
(AMERICAN CHEMICAL SOCIETY, 2003)
Reaction rate in an evanescent random walkers system
(2015)
Diffusion mediated reaction models are particularly ubiquitous in the description of phys-ical, chemical or biological processes. The random walk schema is a useful tool for formu-lating these models. Recently, evanescent ...