Solvation free energy, comparison solvents

Figure 17-6. Comparison of the solvation free energy A//, for typical solute molecules in solvent water. The thermodynamic state is specified by the solvent density and temperature...

Single electron transfer (SET), as antioxidant mechanism 844, 896, 897 Size exclusion chromatography 953 Slash pine bark, phenolic compounds in 944 Smiles rearrangement 466-470, 759 S Ar reactions 673 Soil samples, phenolic compounds in, analysis of 932, 965, 972, 985 field screening of 938 Sol-gel technique 1082 Solid acid catalysis 612-621 Solid-phase extraction (SPE) 930-933, 936, 942, 944-950, 955, 958, 960, 962-964, 969, 972, 985, 986, 995, 1354 Solvation energy 500, 992 Solvation free energy 5 Solvatochromic comparison method, for solvent hydrogen-bond basicity 591 Solvent effects,... 

Roe, D.R., Okur, A., Wickstrom, L., Hornak, V., Simmerling, C. Secondary stmcture bias in Generalized Born solvent models Comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation. J. Phys. Chem. B 2007, 111, 1846-57. 

Lee, M. S., and Olson, M. A. (2013). Comparison of volume and surface area nonpolar solvation free energy terms for implicit solvent simulations,/. Chem. Phys. 139, pp. 044119 1-6. 

Validation of the OPLS2.0 force field includes comparison to quantum mechanical energy profiles and experimental solvation free energies. For the latter, we performed explicit solvent molecular dynamics free energy perturbation simulations on a set of 239 diverse small molecules [80]. Compared with other popular force fields... 

The largest deviations were observed, however, when the relative solvation free energy was calculated by the FEP/MC method in comparison with the continuum solvent approximation. The - AG . values scattered between -2 to... 

Table 5 A comparison between quantum-mechanical and force-field treatment of dispersion and repulsive contributions to the free energy of solvation. The force field is given under method, and for each solvent the first line gives the root mean square deviation (rmsd, in kcal/ mol) and the second line gives the coefficient c that gives the best fit of y = cx with y being the force-field results and x being the quantum-mechanical results. All results are from ref 30...

A comparison of anion solvation by methanol, a protic solvent, and dimethylformamide, a dipolar aprotic solvent, is instructive. The electrostatic contribution, d/i , to the Gibbs free energy of solvation per mole of an ion is sometimes estimated quite successfully (Stokes, 1964) from the Bom model, in which a charged sphere of radius r is transferred from vacuum to a medium of uniform dielectric constant, c. The Bom equation (17) suggests that an anion should be similarly solvated in methanol and in DMF, because these solvents have effectively the same dielectric constant (33-36). The Born equation makes no allowance for chemical interactions, such as hydrogen-bonding and mutual... 

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