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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 ...
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 ...
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 ...
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, ...
Damping and clustering into crowded environment of catalytic chemical oscillators
(2019-03-01)
A system formed by a crowded environment of catalytic obstacles and complex oscillatory chemical reactions is studied. The obstacles are static spheres of equal radius, which are placed in a random way. The chemical reactions ...
Quantum information from selected elementary chemical reactions: Maximum entangled transition state
(John Wiley & Sons Inc, 2015-10)
Quantum entanglement features exhibited by the reaction path of some selected elementary chemical reactions: hydrogenic abstraction, nucleophilic hydrogenic substitution, three-atom insertion reaction of silylene into ...
Conceitos de química dos ingressantes nos cursos de graduação do Instituto de Química da Universidade de São Paulo
(Sociedade Brasileira de Química, 2008)
A diagnostic instrument was developed to evaluate the basic chemistry concepts held by freshmen students of the three Chemistry undergraduate courses offered by the University of São Paulo. The instrument minimizes the use ...