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Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO₂ Capture, Activation, and Storage.

ABSTRACT: In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO₂ 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 CO₂ 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 CO₂ sequestration and improved trNHO carboxylates for faster CO₂ capture/release.

SUBMITTER: de Lima Batista AP

PROVIDER: S-EPMC6641026 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Computationally Designed 1,2,4-Triazolylidene-Derived N-Heterocyclic Olefins for CO2 Capture, Activation, and Storage.

de Lima Batista Ana Paula AP de Oliveira-Filho Antonio G S AGS Galembeck Sérgio Emanuel SE

ACS omega 20170130 1

In this article, triazolylidene-derived N-heterocyclic olefins (trNHOs) are designed using computational quantum tools, and their potential to promote CO2 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 CO2 sequestration. The systematic analysis of the presence of distinct substitutes at different N positions of the trNHO ring allows us to rational ...[more]

PMID: 31457230

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