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

Ana Paula de Lima Batista | Zendy; Antonio G. S. de OliveiraFilho | Zendy; Sérgio E. Galembeck | Zendy

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

Author(s) -

Ana Paula de Lima Batista,

Antonio G. S. de OliveiraFilho,

Sérgio E. Galembeck

Publication year - 2017

Publication title -

acs omega

Language(s) - English

Resource type - Journals

ISSN - 2470-1343

DOI - 10.1021/acsomega.6b00411

Subject(s) - process (computing) , carbon sequestration , chemistry , carboxylation , combinatorial chemistry , computer science , ring (chemistry) , computational chemistry , carbon dioxide , catalysis , organic chemistry , operating system

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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