SolventDatabase - Maple Help

QuantumChemistry

 SolventDatabase
 search for a specific solvent or family of solvents

 Calling Sequence SolventDatabase(solvent) SolventDatabase(solvent=dielectric)

Parameters

 solvent - string; name or partial name of a solvent dielectric - float; value of the solvent's dielectric constant

Description

 • The SolventDatabase searches all available solvents whose names contain the given string solvent.
 • The first calling sequence yields a list of available solvents containing the given keyword and their dielectric constants.
 • The second calling sequence solvent=dielectric adds the solvent and its dielectric constant to the database.
 • The database controls the solvents that are available to the implicit solvation model in DensityFunctional or RDMFunctional.
 • If all arguments are omitted, i.e. SolventDatabase(), then all solvents in the database are returned as a list.
 • For a list of the predefined solvents and additional details, refer to Solvent.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

Using SolventDatabase, we search for solvents containing "Toluene"

 > $\mathrm{SolventDatabase}\left("Toluene"\right);$
 $\left[\left[{"p-IsoPropylToluene"}{,}{2.23220000}\right]{,}\left[{"Toluene"}{,}{2.37410000}\right]{,}\left[{"o-ChloroToluene"}{,}{4.63310000}\right]{,}\left[{"a-ChloroToluene"}{,}{6.71750000}\right]{,}\left[{"o-NitroToluene"}{,}{25.66900000}\right]\right]$ (1)

Next we can perform a DFT calculation for a water molecule in one of these solvents, i.e. "Toluene".  After we import the geometry of water with the MolecularGeometry command

 >
 ${\mathrm{water}}{≔}\left[\left[{"O"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"H"}{,}{0.27740000}{,}{0.89290000}{,}{0.25440000}\right]{,}\left[{"H"}{,}{0.60680000}{,}{-0.23830000}{,}{-0.71690000}\right]\right]$ (2)

we use the DensityFunctional command to perform the DFT calculation.

 >

The solvent keyword implements a domain-decomposition COnductor-like Screening MOdel (ddCOSMO) for solvation, which accounts implicitly for the interactions between the specified molecule (solute) and solvent.

 >