Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion

Author(s)

de Lima Batista, Ana Paula ^[1] ; de Oliveira-Filho, Antonio G. S. ^[1] ; Braga, Ataualpa A. C. ^[2]

Affiliation

^[1] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Dept Quim, BR-14040901 Ribeirao Preto, SP - Brazil

^[2] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

• Document type: Journal article
• Source: THEORETICAL CHEMISTRY ACCOUNTS; v. 139, n. 3 MAR 2020.
• Web of Science Citations: 0

Abstract

The transformation of CO2 to more reactive and value-added chemical species is a crucial way of reducing environmental impact. The CO2 + M+ -> MO+ + CO reaction, with M = transition metal, is an important channel in gas phase, and it has been accomplished by the Sc+ species. Besides being a better choice for sustainable transformations, early transition metals, such as scandium, can open new routes for a variety of novel reactions. In this context, DFT calculations are employed to explore N-heterocyclic olefins (NHOs) molecules as a ligand for scandium complexes in the CO2 to CO reduction. As revealed by the energetics of the process, the described NHO-Sc systems are able to convert CO2 to CO in an exoergic way, therefore showing great potential for CO2 conversion. (AU)

• FAPESP's process: 15/01491-3 - Theoretical study of cross-coupling reactions: homogeneous and heterogeneous catalysis
• Grantee: Ataualpa Albert Carmo Braga
• Support Opportunities: Regular Research Grants
• FAPESP's process: 17/18238-4 - Catalytic C-H activation reactions: computational study aiming atom efficiency in CO2 fixation
• 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: 14/25770-6 - New frontiers in cross-coupling reactions promoted by palladium: combining enantioselective catalysis, C-H activations, new materials and in flux reactions aiming at high efficiency and sustainability in synthetic processes
• Grantee: Carlos Roque Duarte Correia
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Research Centers in Engineering Program