scholarly journals Explicit solvation effects on the conventional resonance model for protonated imine, carbonyl, and thiocarbonyl compounds

2009 ◽  
Vol 110 (3) ◽  
pp. 571-577 ◽  
Author(s):  
Benoît Braïda ◽  
Philippe C. Hiberty
Keyword(s):  
Resonance Model ◽  
Solvation Effects ◽  
Protonated Imine ◽  
Explicit Solvation

scholarly journals Dependency of solvation effects on metal identity in surface reactions

2020 ◽  
Vol 3 (1) ◽  
Author(s):  
Mehdi Zare ◽  
Mohammad Saleheen ◽  
Subrata Kumar Kundu ◽  
Andreas Heyden
Keyword(s):  
Solvent Effects ◽  
Metal Surfaces ◽  
Surface Reactions ◽  
Reaction System ◽  
Free Energies ◽  
Solvent Interactions ◽  
Solvation Effects ◽  
Aqueous Solvent ◽  
Aqueous Solvation ◽  
Explicit Solvation

AbstractSolvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.

A novel stochastic resonance model based on bistable stochastic pooling network and its application

2021 ◽  
Vol 145 ◽  
pp. 110800
Author(s):  
Wenyue Zhang ◽  
Peiming Shi ◽  
Mengdi Li ◽  
Dongying Han
Keyword(s):  
Stochastic Resonance ◽  
Resonance Model ◽  
Model Based ◽  
Stochastic Pooling

Interaction of heterocycles and nucleophiles. II. Sigma complexes formed from methoxide ion and Methoxy-3,5-dinitropyridines in dimethyl sulphoxide

1970 ◽  
Vol 23 (5) ◽  
pp. 957 ◽  
Author(s):  
MEC Biffin ◽  
J Miller ◽  
AG Moritz ◽  
DB Paul
Keyword(s):  
Dimethyl Sulphoxide ◽  
No Conversion ◽  
Solvation Effects ◽  
Sigma Complexes ◽  
Sigma Complex ◽  
Methoxide Ion ◽  
Rearrangement Reactions

Contrasting behaviour is observed when 2- and 4-methoxy-3,5-dinitropyridine interact with methoxide ion in dimethyl sulphoxide. The 4-methoxy compound affords both methine and acetal sigma complexes, the latter being thermodynamically more stable. The interconversion is catalysed by methanol. Labelling experiments have established that the sigma complex from the 2-methoxypyridine is formed by addition at C6; no conversion into the acetal could be effected. These observations are rationalized in terms of differential steric and solvation effects. Demethylation and rearrangement reactions of 4-methoxy-3,5-dinitropyridine are reported.

Degeneracy breaking in the dual-resonance model

1972 ◽  
Vol 5 (17) ◽  
pp. 1073-1078
Author(s):  
T. Roy ◽  
A. Roy Chowdhury
Keyword(s):  
Resonance Model ◽  
Dual Resonance ◽  
Dual Resonance Model

Solvation effects and stabilization of multicharged ions: a case study of ArmBeOq+ complexes

2012 ◽  
Vol 14 (12) ◽  
pp. 4236 ◽  
Author(s):  
Roberto Linguerri ◽  
Najia Komiha ◽  
Majdi Hochlaf
Keyword(s):  
Solvation Effects
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