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

Author(s)

de Lima Batista, Ana Paula ; de Oliveira-Filho, Antonio G. S. ; Galembeck, Sergio Emanuel

• Document type: Journal article
• Source: ACS OMEGA; v. 2, n. 1, p. 299-307, JAN 2017.
• Web of Science Citations: 5

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. (AU)

• FAPESP's process: 15/22203-6 - N-Heterocyclic Carbene Based Compounds in CO2 Activation: A Computational Approach
• Grantee: Ana Paula de Lima Batista
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 15/11714-0 - Reactivity, transformation, fixation, and spectroscopy of systems involving CO2
• Grantee: Antonio Gustavo Sampaio de Oliveira Filho
• Support Opportunities: Regular Research Grants
• FAPESP's process: 08/02677-0 - Computational Study of the interaction between HIV-1 reverse transcriptase non-nucleoside inhibitors with amino acids of the inhibitory site
• Grantee: Sergio Emanuel Galembeck
• Support Opportunities: Regular Research Grants
• FAPESP's process: 14/50265-3 - Distribution and metabolism of natural and synthetic xenobiotics: from the comprehension of reactional process to tissue imaging generation
• Grantee: Norberto Peporine Lopes
• Support Opportunities: BIOTA-FAPESP Program - Thematic Grants