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Polarizability

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

Polarizability is the relative tendency of an electron cloud (a charge distribution) of a molecule to be distorted by an external electric field. The more stable an ionized (charged) site is the more polarizable its vicinity is. This is why atomic polarizability is an important factor in the determination of pKa and why it is considered in our pKa Plugin. Atomic polarizability is altered by partial charges of atoms. The Polarizability Plugin is able to calculate the atomic and molecular polarizability values. We use two methods to calculate polarizability: one of the calculations is based on the atomic parameters in Miller et al., while the other is based on the parameters in Jensen et al.

Options

Type
Setting type of the calculation (molecular or atomic polarizability).
Take 3D geometry (Thole)
Calculates the polarization tensor values.
Take major microspecies
The polarizability of major microspecies at the given pH is calculated.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains polarizability.

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Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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