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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

CO2 Sequestration by Triazolylidene-Derived N-Heterocyclic Olefins: A Computational Study

Full text
Author(s):
de Lima Batista, Ana P. ; de Oliveira-Filho, Antonio G. S. ; Galembeck, Sergio E.
Total Authors: 3
Document type: Journal article
Source: CHEMISTRYSELECT; v. 2, n. 17, p. 4648-4654, JUN 12 2017.
Web of Science Citations: 5
Abstract

In the current work, computational modeling was used to explore the potential of 1,2,4-triazolylidene-derived N-hetero-cyclic olefins (trNHOs) systems as CO2 capturer. After new structural modifications are performed, the energy required to activate CO2 by m-trNHOs systems is lower than that observed in known analogous systems. Further substitutions were carried out in the triazolium ring showing that faster CO2 sequestration or more suitable carboxylate for CO2 storage can be favored depending on the selected substituent group. In addition, the nucleophilicity index, the molecular electrostatic potential (MESP) and the Density Overlap Regions Indicator (DORI) analysis were used to shed more light on their reactivity, stability and electronic structure. (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