Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives

[Image: see text] Inductive substituent constants were obtained for systems lacking the resonance effect. The application of the charge of the substituent active region concept to study the substituent effect in 1-X-substituted bicyclooctane derivatives (B3LYP/6-311++G** calculations, X = NMe(2), NH...

Descripción completa

Detalles Bibliográficos
Autores principales: Szatylowicz, Halina, Siodła, Tomasz, Krygowski, Tadeusz M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641047/
https://www.ncbi.nlm.nih.gov/pubmed/31457538
http://dx.doi.org/10.1021/acsomega.7b00390
_version_ 1783436691362545664
author Szatylowicz, Halina
Siodła, Tomasz
Krygowski, Tadeusz M.
author_facet Szatylowicz, Halina
Siodła, Tomasz
Krygowski, Tadeusz M.
author_sort Szatylowicz, Halina
collection PubMed
description [Image: see text] Inductive substituent constants were obtained for systems lacking the resonance effect. The application of the charge of the substituent active region concept to study the substituent effect in 1-X-substituted bicyclooctane derivatives (B3LYP/6-311++G** calculations, X = NMe(2), NH(2), OH, OMe, CH(3), H, F, Cl, CF(3), CN, CHO, COMe, CONH(2), COOH, NO(2), NO) has revealed inductive interactions, which are through bonds.
format Online
Article
Text
id pubmed-6641047
institution National Center for Biotechnology Information
language English
publishDate 2017
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-66410472019-08-27 Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives Szatylowicz, Halina Siodła, Tomasz Krygowski, Tadeusz M. ACS Omega [Image: see text] Inductive substituent constants were obtained for systems lacking the resonance effect. The application of the charge of the substituent active region concept to study the substituent effect in 1-X-substituted bicyclooctane derivatives (B3LYP/6-311++G** calculations, X = NMe(2), NH(2), OH, OMe, CH(3), H, F, Cl, CF(3), CN, CHO, COMe, CONH(2), COOH, NO(2), NO) has revealed inductive interactions, which are through bonds. American Chemical Society 2017-05-01 /pmc/articles/PMC6641047/ /pubmed/31457538 http://dx.doi.org/10.1021/acsomega.7b00390 Text en Copyright © 2017 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Szatylowicz, Halina
Siodła, Tomasz
Krygowski, Tadeusz M.
Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title_full Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title_fullStr Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title_full_unstemmed Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title_short Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives
title_sort inductive or field substituent effect? quantum chemical modeling of interactions in 1-monosubstituted bicyclooctane derivatives
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641047/
https://www.ncbi.nlm.nih.gov/pubmed/31457538
http://dx.doi.org/10.1021/acsomega.7b00390
work_keys_str_mv AT szatylowiczhalina inductiveorfieldsubstituenteffectquantumchemicalmodelingofinteractionsin1monosubstitutedbicyclooctanederivatives
AT siodłatomasz inductiveorfieldsubstituenteffectquantumchemicalmodelingofinteractionsin1monosubstitutedbicyclooctanederivatives
AT krygowskitadeuszm inductiveorfieldsubstituenteffectquantumchemicalmodelingofinteractionsin1monosubstitutedbicyclooctanederivatives

Ejemplares similares