Related Experiment Video
Updated: May 12, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Singlet and Triplet Electronic States Involved in the Reactions CO2 + O → CO3 → CO + O2
Michiko Ahn Furudate1, Denis Hagebaum-Reignier2, Gwang-Hi Jeung2
1Department of Mechatronics Engineering, Chungnam National University, 99 Daehak-ro Yuseong-gu, Daejeon 34134, South Korea.
Abstract:
The singlet and triplet electronic states of the CO3 complex are studied with the best available variational quantum chemical methods, CASSCF and MRCI, using a flexible basis set without imposing any symmetry restriction. A large domain of the potential energy surfaces correlated with the lowest four reactant states of CO2 + O is explored. Several pathways leading to two different types of isomers (star-shaped and chain-shaped) are found for both singlet and triplet spin states, and their spectroscopic properties are characterized. Among these pathways, three reaction pathways on high-lying singlet potential energy surfaces leading to the CO + O2 dissociation channel are reported for the first time, as well as four intersystem crossing points between the triplet and singlet surfaces. Change in electronic properties along different reaction paths is analyzed in detail.
More Related Videos
06:08Time-resolved Photophysical Characterization of Triplet-harvesting Organic Compounds at an Oxygen-free Environment Using an iCCD Camera
Published on: December 27, 2018
13:21Detection of Nitric Oxide and Superoxide Radical Anion by Electron Paramagnetic Resonance Spectroscopy from Cells using Spin Traps
Published on: August 18, 2012
Related Concept Videos
Deactivation Processes: Jablonski Diagram
UV–Vis Spectroscopy: Molecular Electronic Transitions
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Molecular Spectroscopy: Absorption and Emission
Energy Diagrams, Transition States, and Intermediates
Electron Paramagnetic Resonance (EPR) Spectroscopy: Organic Radicals