Universal Solvation Models

2-(2′-Pyridyl)pyrroles: Part I. Structure and energetics of pyridylpyrroles, their dimers, complexes and excited states

“…41 This package incorporates the universal Solvation Model SM5.42 and Charge Model 2 (CM2) charges into the Gaussian 98 program. [42][43][44] The starting structures and level of theory for the solvation calculations are listed with the respective calculations. Both SM5.42 calculations allowing for full liquid phase optimization and SM5.42R, restricting the solute geometry to the gas phase configuration, were carried out.…”

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

“…These are typically added to the cavitation free energy as calculated by the method of Pierotti, , or Claverie's , generalization of Pierotti's equation, to compute the full first-solvation-shell contribution. The alternative approach of using the SASA and parametrized atomic surface tensions, as practiced by the Minnesota and Barcelona groups for the SM x ,,− ,− and MST-ST ,− models, respectively, does not attempt to quantitate the relative contributions of these different first-solvation-shell interactions; it aims rather to account for their sum and also, by virtue of being semiempirically fitted, to correct for any systematic inaccuracies in the electrostatic treatment. In the case of the SM x models, organic solvents are treated generally, with surface tensions for a given level of theory being a function of certain macroscopic solvent parameters, like surface tension, index of refraction, a free-energy-based solvent-acidity parameter, etc.…”

Electrostatic component of solvation: Comparison of SCRF continuum models

“…The SMx models (x ϭ 1-5.42) [17][18][19][21][22][23][24][25]52,53 do not compute the solute-solvent polarization directly from solution of the Poisson equation, as in the MPE and MST methods, but instead from the GB formula, 5,[12][13][14][15][16][17][18][19][20] which may be considered to be an approximation to the solution of the Poisson equation. In fact, it is a multicenter generalization of the one-center Born 54 equation for monatomic ions.…”