Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage

[Image: see text] In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO(2) sequestration is tested and discussed in detail. The low barrier heights related to the trNHO-mediated process indicate that...

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Autores principales: de Lima Batista, Ana Paula, de Oliveira-Filho, Antonio G. S., Galembeck, Sérgio Emanuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641026/
https://www.ncbi.nlm.nih.gov/pubmed/31457230
http://dx.doi.org/10.1021/acsomega.6b00411
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author de Lima Batista, Ana Paula
de Oliveira-Filho, Antonio G. S.
Galembeck, Sérgio Emanuel
author_facet de Lima Batista, Ana Paula
de Oliveira-Filho, Antonio G. S.
Galembeck, Sérgio Emanuel
author_sort de Lima Batista, Ana Paula
collection PubMed
description [Image: see text] In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO(2) sequestration is tested and discussed in detail. The low barrier heights related to the trNHO-mediated process indicate that the tailored compounds are very promising for fast CO(2) sequestration. The systematic analysis of the presence of distinct substitutes at different N positions of the trNHO ring allows us to rationalize their effect on the carboxylation process and reveal the best N-substituted trNHO systems for CO(2) sequestration and improved trNHO carboxylates for faster CO(2) capture/release.
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spelling pubmed-66410262019-08-27 Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage de Lima Batista, Ana Paula de Oliveira-Filho, Antonio G. S. Galembeck, Sérgio Emanuel ACS Omega [Image: see text] In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO(2) sequestration is tested and discussed in detail. The low barrier heights related to the trNHO-mediated process indicate that the tailored compounds are very promising for fast CO(2) sequestration. The systematic analysis of the presence of distinct substitutes at different N positions of the trNHO ring allows us to rationalize their effect on the carboxylation process and reveal the best N-substituted trNHO systems for CO(2) sequestration and improved trNHO carboxylates for faster CO(2) capture/release. American Chemical Society 2017-01-30 /pmc/articles/PMC6641026/ /pubmed/31457230 http://dx.doi.org/10.1021/acsomega.6b00411 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 de Lima Batista, Ana Paula
de Oliveira-Filho, Antonio G. S.
Galembeck, Sérgio Emanuel
Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title_full Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title_fullStr Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title_full_unstemmed Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title_short Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO(2) Capture, Activation, and Storage
title_sort computationally designed 1,2,4-triazolylidene-derived n-heterocyclic olefins for co(2) capture, activation, and storage
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641026/
https://www.ncbi.nlm.nih.gov/pubmed/31457230
http://dx.doi.org/10.1021/acsomega.6b00411
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