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...

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Detalles Bibliográficos
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
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_01661280_v254_nC_p261_Herr
record_format dspace
spelling paper:paper_01661280_v254_nC_p261_Herr2023-06-08T15:15:13Z 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 electric field is also evaluated using a numerical method. The calculations are done at the INDO level. © 1992. 1992 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
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
title Calculation of substituent electric fields
spellingShingle Calculation of substituent electric fields
title_short Calculation of substituent electric fields
title_full Calculation of substituent electric fields
title_fullStr Calculation of substituent electric fields
title_full_unstemmed Calculation of substituent electric fields
title_sort calculation of substituent electric fields
publishDate 1992
url 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
_version_ 1768544313035194368

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