Photocatalytic Reduction of CO₂ into CO with Cyclometalated Pt(II) Complexes of N^C^N Pincer Dipyridylbenzene Ligands: A DFT Study.

ABSTRACT: In this work, density functional theory (DFT) calculations were employed to study the photocatalytic reduction of CO₂ into CO using a series of Pt(II) square planar complexes with the general formula [Pt(5-R-dpb)Cl] (dpb = 1,3-di(2-pyridyl)benzene anion, R = H, N,N-dimethylaniline,T thiophene, diazaborinine). The CO₂-into-CO conversion process is thought to proceed via two main steps, namely the photocatalytic/reduction step and the main catalytic step. The simulated absorption spectra exhibit strong bands in the range 280-460 nm of the UV-Vis region. Reductive quenching of the T₁ state of the complexes under study is expected to be favorable since the calculated excited state redox potentials for the reaction with sacrificial electron donors

SUBMITTER: Sarantou A 

PROVIDER: S-EPMC10820273 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature