Abstract
The reference interaction site model self-consistent-field (RISM-SCF) method is applied to study the solvent effect on the keto−enol tautomers of formamide in aprotic solvents. Six aprotic solventscarbon tetrachloride (CCl4), carbon disulfide (CS2), dimethyl ether (DME), tetrahydrofuran (THF), acetonitrile (CH3CN), and dimethyl sulfoxide (DMSO)are examined. We present detailed analyses of the solvent effects on solvation free energies, solvation structures, and solute electronic structures from a microscopic point of view. Good correlation between the calculated depth of the first minimum in the first solvation shell and the empirical solvent parameters representing solute−solvent hydrogen bonding is found, which provides a microscopic interpretation of the parameters. The solvation free energy does not increase monotonically with an increase of solvent polarity, and a remarkable irregularity is seen for acetonitrile.
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