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Volumn 8, Issue 18, 2007, Pages 2603-2614

The menshutkin reaction in the gas phase and in aqueous solution: A valence bond study

Author keywords

Ab initio calculations; Menshutkin reaction; Reaction mechanisms; Solvent effects; Valence bond theory

Indexed keywords

AMMONIA; CALCULATIONS; CHEMICAL BONDS; CHEMICAL REACTIONS; CONTINUUM MECHANICS; PHASE INTERFACES; SOLVENTS;

EID: 84961981211     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700626     Document Type: Article
Times cited : (38)

References (65)
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    • In the framework of the nonequilibrium solvation model, the values of the f parameters for the solvated identity reactions studied in ref, 26] amount to 0.166, 0.155, 0.169, and 0.194, respectively, for X, F, Cl, Br and I. These values do not appear explicitly in ref, 26, but can be easily obtained as f, ΔEc/G, where ΔE c is the energy of the crossing point for the solvated reactions, and G is the promotion energy estimated from the non-equilibrium solvation model
    • c is the energy of the crossing point for the solvated reactions, and G is the promotion energy estimated from the non-equilibrium solvation model.
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    • . .
    • . .
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