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- W2079645252 abstract "Abstract As a first step toward a detailed study of solvent effects on inorganic reaction mechanisms, we have introduced the self-consistent reaction field in a density functional scheme. To test our results, we have studied the thermodynamics of the tautomerization reactions of formamide and 2-pyridone, for which several experimental and theoretical works are available. Our results are in agreement with experimental results and sophisticated ab initio computations. As a further application, we have studied the linkage isomerization of pentaamminenitritocobalt(III) ion, [Co(NH 3 ) 5 ONO] 2+ , to pentaamminenitrocobalt(III) ion, [CO(NH 3 ) 5 NO 2 ] 2+ . This process was studied in detail experimentally, but there is a lack of theoretical characterization. Our results indicate the nitrito as the most stable form in aqueous solution, in agreement with experiment." @default.
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- W2079645252 date "1994-06-01" @default.
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- W2079645252 title "Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria" @default.
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- W2079645252 doi "https://doi.org/10.1016/0009-2614(94)00409-9" @default.
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