scholarly journals On the reaction mechanism of redox transmetallation of elemental Yb with Hg(C6F5)2 and subsequent reactivity of Yb(C6F5)2 with pyrazole: a DFT investigation

2015 ◽  
Vol 51 (82) ◽  
pp. 15173-15175 ◽  
Author(s):  
Julia Lefèvre ◽  
Glen B. Deacon ◽  
Peter C. Junk ◽  
Laurent Maron
Keyword(s):  
Reaction Mechanism ◽  
Low Energy ◽  
Energy Reaction

DFT investigations of the redox transmetallation reaction of the diorganomercurial (Hg(C6F5)2) with Yb metal, yielding Yb(C6F5)2, allowed us to define a very low energy reaction mechanism via a C6F5Yb–HgC6F5 intermediate.

scholarly journals Intermediate Mass Fragments production at low energy: reaction mechanism and isospin influence

2019 ◽  
Vol 223 ◽  
pp. 01051
Author(s):  
Sara Pirrone ◽  
Giuseppe Politi ◽  
Brunilde Gnoffo ◽  
Enrico De Filippo ◽  
Paolo Russotto ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Phase Space ◽  
Selection Method ◽  
Low Energy ◽  
Inelastic Collisions ◽  
Light Fragment ◽  
Intermediate Mass ◽  
Break Up ◽  
Energy Reaction

In this work, we present a recent study concerning the break-up of the Projectile-Like (PLF) into two fragments, following more violent deep-inelastic collisions in the reactions 78Kr + 40Ca and 86Kr + 48Ca at 10 A MeV, realized at INFN-Laboratori Nazionali del Sud by using the 4π multi detector CHIMERA. For these systems, we have already analyzed the fusion-evaporation and fission-like processes. A selection method has been developed, in order to discriminate PLF break up events from those due to other mechanisms which populate the same region of the phase- space. A preference for PLF aligned break-up, along the direction of the PLF-TLF separation axis with the light fragment emitted in the backward part, has been put in light, suggesting the presence of dynamical effects. Also a comparison between the neutron-rich 86Kr + 48Ca and neutron-poor 78Kr + 40Ca systems is presented, to put in evidence the isospin role in these processes.

A theoretical approach to the acid-catalyzed hydration of the carbonyl group: the case of formaldehyde

1991 ◽  
Vol 69 (9) ◽  
pp. 1376-1387 ◽  
Author(s):  
Daniel Peeters ◽  
Georges Leroy
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Water Molecules ◽  
Hydration Reaction ◽  
Second Derivatives ◽  
Hydrated Proton ◽  
Energy Reaction ◽  
Derivatives Of ◽  
Energy Hypersurface ◽  
Potential Energy Hypersurface

The analysis of the hydration of formaldehyde in the presence of a hydrated proton was performed. Molecular quantum chemistry methods were used to explore the potential energy hypersurface. Calculations were performed at RHF-4-31G level. The structures were obtained through the use of first and second derivatives of the potential energy hypersurface thereby guaranteeing the nature of the extremum. The incidence of one or two water molecules on the reaction is discussed. It has been found that a low energy reaction path exists when the hydration process is catalyzed by a proton and two water molecules. The reaction mechanism rests on successive addition/elimination processes and reveals the respective roles of the oxygen lone pairs and of the C=O double bond upon the mechanism. Key words: ab initio calculations, carbonyl reactivity, acid catalysis, hydration, reaction mechanism.

Extrapolation of low-energy reaction cross sections

1976 ◽  
Vol 269 (1) ◽  
pp. 61-73 ◽  
Author(s):  
J.E. Monahan ◽  
A.J. Elwyn ◽  
F.J.D. Serduke
Keyword(s):  
Cross Sections ◽  
Reaction Cross ◽  
Low Energy ◽  
Energy Reaction ◽  
Reaction Cross Sections

scholarly journals Inelastic Scattering from 20Ne

1991 ◽  
Vol 44 (3) ◽  
pp. 217 ◽  
Author(s):  
K Amos ◽  
L Berge ◽  
C Steward ◽  
R de Swiniarski
Keyword(s):  
Reaction Mechanism ◽  
Inelastic Scattering ◽  
Ground State ◽  
Microscopic Model ◽  
Hartree Fock ◽  
Rotation Band ◽  
Coupled Channels ◽  
Reaction Data ◽  
Energy Reaction ◽  
Mev Protons

Inelastic scattering of 800 MeV protons exciting states of the ground state rotation band of 20Ne is studied using large basis space, microscopic model (Hartree-Fock) wavefunctions and free two-nucleon t-matrices, one of which is based upon the Paris interaction. Results are compared with coupled channels analyses of the data made using Dirac as well as Schrodinger phenomenology. Thereby it is suggested that coupled channels effects in the reaction mechanism are essential in analysis of such higher energy reaction data.

Electron-stimulated desorption of O− from O2 adsorbed on CD3CN: substrate-mediated low-energy reaction pathways

1999 ◽  
Vol 305 (5-6) ◽  
pp. 408-412 ◽  
Author(s):  
Moustapha Lachgar ◽  
Yvonnick Le Coat ◽  
Roger Azria ◽  
Michel Tronc ◽  
Eugen Illenberger
Keyword(s):  
Low Energy ◽  
Reaction Pathways ◽  
Electron Stimulated Desorption ◽  
Energy Reaction
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