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Photochemical conversion of CO₂ to CO by a Re complex: theoretical insights into the formation of CO and HCO₃ ^- from an experimentally detected monoalkyl carbonate complex.

ABSTRACT: Triethanolamine (TEOA) has been used for the photocatalytic reduction of CO₂, and the experimental studies have demonstrated that the TEOA increases the catalytic efficiency. In addition, the formation of a carbonate complex has been confirmed in the Re photocatalytic system where DMF and TEOA are used as solvents. In this study, we survey the reaction pathways of the photocatalytic conversions of CO₂ to CO + H₂O and CO₂ to CO + HCO₃ ^- by fac-Re(bpy)(CO)₃Br in the presence of TEOA using density functional theory (DFT) and domain-based local pair natural orbital coupled cluster approach, DLPNO-CCSD(T). Under light irradiation, the solvent-coordinated Re complex is first reduced to form a monoalkyl carbonate

SUBMITTER: Isegawa M

PROVIDER: S-EPMC9044022 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Photochemical conversion of CO₂ to CO by a Re complex: theoretical insights into the formation of CO and HCO₃ ^- from an experimentally detected monoalkyl carbonate complex.

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Dataset Information

Photochemical conversion of CO2 to CO by a Re complex: theoretical insights into the formation of CO and HCO3 - from an experimentally detected monoalkyl carbonate complex.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Photochemical conversion of CO₂ to CO by a Re complex: theoretical insights into the formation of CO and HCO₃ ^- from an experimentally detected monoalkyl carbonate complex.