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Specific Semiempirical (PM3) parameters to halide substitutions

Here you will find specific PM3 semiempirical parameters developed to model the following
nucleophilic reaction, where X = {Cl, Br}:

Parameters for S, Cl and Br atoms have been specifically calibrated for this halide substitution
reaction. Parameters for other atoms were not changed from the PM3 originals. Further information
may be found in JCP, 128, 114503, 2008.

Given that different DYNAMO versions are in use, parameters in either XPK (for pDynamo versions
< 1.7.2) and YAML (for versions >= 1.7.2) are provided.

The XPK or YAML parameter files should be included in the appropriate parameters directory (e.g.,
pdynamo-1.5/pMolecule-1.5/parameters/ or pDynamo-1.7.2/parameters/mndoParameters/). To use the
parameter set, call QCModelMNDO ( "mndoModel" = "recal" ), where "recal" is the folder where the
parameter files are included.

Small differences (up to ~2 kJ/mol) may be found between the energies published (JCP) and those
obtained with pDynamo due to slight differences in numerical constants in the two programs used
(geomop and pDynamo).

Guilherme Menegon Arantes,
Mar 15, 2013, 10:54 AM
Guilherme Menegon Arantes,
Mar 15, 2013, 10:55 AM