Interface | Description |
---|---|
IChargeCalculator |
Interface for classes that calculate (partial) charges centered
on atom nuclei.
|
IElectronicPropertyCalculator |
Interface for classes that calculate (partial) charges centered
on atom nuclei.
|
Class | Description |
---|---|
AtomTypeCharges |
Assigns charges to atom types.
|
Electronegativity |
Calculation of the electronegativity of orbitals of a molecule
by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q).
|
GasteigerMarsiliPartialCharges |
The calculation of the Gasteiger Marsili (PEOE) partial charges is based on
[Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital elektronegativity - a rapid access to atomic charges, Tetrahedron, 1980, 36:3219-3288].
|
GasteigerPEPEPartialCharges |
The calculation of the Gasteiger (PEPE) partial charges is based on
[Saller, H., Quantitative Emperische Modelle fur Elektronische Effekte in Pi-Systemen und fur die Chemische Reaktivitat, 1985, Thecn. Univ. Munchen].
|
InductivePartialCharges |
The calculation of the inductive partial atomic charges and equalization of
effective electronegativities is based on [Cherkasov, A., Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges, J. Chem. Inf. Comput. Sci., 2003, 43:2039-2047].
|
MMFF94PartialCharges |
The calculation of the MMFF94 partial charges.
|
PiElectronegativity |
Calculation of the electronegativity of orbitals of a molecule
by the method Gasteiger based on electronegativity is given by X = a + bq + c(q*q).
|
Polarizability |
Calculation of the polarizability of a molecule by the method of Kang and
Jhon and Gasteiger based on [Kang, Y.K. and Jhon, M.S., Additivity of Atomic Static Polarizabilities and Dispersion Coefficients, Theoretica Chimica Acta, 1982, 61:41-48] and [Gasteiger, J. and Hutchings, M.G., Quantitative Models of Gas-Phase Proton Transfer Reactions Involving Alcohols, Ethers, and their Thio analogs. Correlation Analyses Based on Residual Electronegativity and Effective Polarizability, J. Amer. Chem. Soc., 1984, 106:6489-6495]
Limitations in parameterization of atoms:
H, Csp3, Csp2, Csp2arom, Csp3, Nsp3, Nsp2, Nsp3,
P, Osp3 and Osp2.
|
StabilizationCharges |
The stabilization of the positive and the negative charge
obtained (e.g in the polar breaking of a bond) is calculated from the sigma- and
lone pair-electronegativity values of the atoms that are in conjugation to the atoms
obtaining the charges.
|
Copyright © 2017. All Rights Reserved.