A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives

[Image: see text] The substituent effect on the covalent character of C–H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, −OH, −SH, =O, =S, −NO(2), −NH(2), and −OCH(3) increase the covalent character of the remaining C–...

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Autores principales: K. Macedo, Gabriel, Haiduke, Roberto L. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7178782/
https://www.ncbi.nlm.nih.gov/pubmed/32337469
http://dx.doi.org/10.1021/acsomega.0c01081
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author K. Macedo, Gabriel
Haiduke, Roberto L. A.
author_facet K. Macedo, Gabriel
Haiduke, Roberto L. A.
author_sort K. Macedo, Gabriel
collection PubMed
description [Image: see text] The substituent effect on the covalent character of C–H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, −OH, −SH, =O, =S, −NO(2), −NH(2), and −OCH(3) increase the covalent character of the remaining C–H bonds, while alkaline metals (−Li and −Na) result in the opposite trend. This study proposes that the inductive effect is due to polarization changes driven by substituent charges.
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spelling pubmed-71787822020-04-24 A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives K. Macedo, Gabriel Haiduke, Roberto L. A. ACS Omega [Image: see text] The substituent effect on the covalent character of C–H bonds in methane derivatives is evaluated by means of local descriptors based on the topology of the electron density. Halogens, −OH, −SH, =O, =S, −NO(2), −NH(2), and −OCH(3) increase the covalent character of the remaining C–H bonds, while alkaline metals (−Li and −Na) result in the opposite trend. This study proposes that the inductive effect is due to polarization changes driven by substituent charges. American Chemical Society 2020-04-09 /pmc/articles/PMC7178782/ /pubmed/32337469 http://dx.doi.org/10.1021/acsomega.0c01081 Text en Copyright © 2020 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 K. Macedo, Gabriel
Haiduke, Roberto L. A.
A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title_full A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title_fullStr A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title_full_unstemmed A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title_short A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
title_sort quantum theory atoms in molecules study about the inductive effect of substituents in methane derivatives
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7178782/
https://www.ncbi.nlm.nih.gov/pubmed/32337469
http://dx.doi.org/10.1021/acsomega.0c01081
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