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• W1969020102 abstract "The effect of the solvent on some specific properties of two solutes, N-methylformamide (1) and methylformate (2), was examined making use of a continuous model for solutions in an ab initio quantum-mechanical formulation. The analysis regards energetic quantities as well as other observables. An estimate of the different contributions for the energy is given, including also the thermal contributions (due to vibrations, rotations and hindered motions inside the solution) for several geometrical configurations of 1 and 2: the stable cis and trans conformations, and the transition states for internal conversion. An estimate of this kind, based on ab initio calculations, was done here for the first time. Among the properties taken into consideration we quote the results of geometry optimization in solution (for stable as well as for transient conformations), performed with an automated program employed here for the first time. The analysis is extended to solvent effects on the MO energies, on the dipole moment, on the rotational barrier for the CH3 group (at different conformations), on the atomic populations and bond indexes. An interpretation of all the above-mentioned solvent effects is given. The interpretation is intuitively satisfactory and supported by quantitative correlations of good quality, making use of simple semiclassical concepts, of general applicability, and of the corresponding numerical information derived from the ab initio calculations. The influence of the basis set, ranging from the STO-3G basis set to the 6-31G∗ one, was also examined." @default.
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• W1969020102 date "1990-01-01" @default.
• W1969020102 modified "2023-09-28" @default.
• W1969020102 title "An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages" @default.
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• W1969020102 doi "https://doi.org/10.1016/0166-1280(90)85079-3" @default.
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