Calculation of substituent electric fields
A method for calculating the intramolecular electric field produced by a substituent group is presented. The electric field produced by a substituent at a chosen point is evaluated by the con- tribution to that field of a molecular fragment, which is defined through a localization procedure. This el...
Guardado en:
| Publicado: |
1992
|
|---|---|
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v254_nC_p261_Herr http://hdl.handle.net/20.500.12110/paper_01661280_v254_nC_p261_Herr |
| Aporte de: |
| Sumario: | A method for calculating the intramolecular electric field produced by a substituent group is presented. The electric field produced by a substituent at a chosen point is evaluated by the con- tribution to that field of a molecular fragment, which is defined through a localization procedure. This electric field is also evaluated using a numerical method. The calculations are done at the INDO level. © 1992. |
|---|