| Full text | |
| Author(s): |
de Lima Batista, Ana Paula
;
de Oliveira-Filho, Antonio G. S.
;
Galembeck, Sergio Emanuel
Total Authors: 3
|
| 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 |