Calculation of substituent electric fields

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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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Autores principales: Herr, T., Ferraro, M.B., Contreras, R.H.
Formato: JOUR
Acceso en línea: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 todo:paper_01661280_v254_nC_p261_Herr
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spelling todo:paper_01661280_v254_nC_p261_Herr2023-10-03T15:03:18Z Calculation of substituent electric fields Herr, T. Ferraro, M.B. Contreras, R.H. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format JOUR
author Herr, T.
Ferraro, M.B.
Contreras, R.H.
spellingShingle Herr, T.
Ferraro, M.B.
Contreras, R.H.
Calculation of substituent electric fields
author_facet Herr, T.
Ferraro, M.B.
Contreras, R.H.
author_sort Herr, T.
title 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
url http://hdl.handle.net/20.500.12110/paper_01661280_v254_nC_p261_Herr
work_keys_str_mv AT herrt calculationofsubstituentelectricfields
AT ferraromb calculationofsubstituentelectricfields
AT contrerasrh calculationofsubstituentelectricfields
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