Issue 30, 2024

Spectroscopic investigation of size-dependent CO2 binding on cationic copper clusters: analysis of the CO2 asymmetric stretch

Abstract

Photofragmentation spectroscopy, combined with quantum chemical computations, was employed to investigate the position of the asymmetric CO2 stretch in cold, He-tagged Cun[CO2]+ (n = 1–10) and Cun[CO2][H2O]+ (n = 1–7) complexes. A blue shift in the band position was observed compared to the free CO2 molecule for Cun[CO2]+ complexes. Furthermore, this shift was found to exhibit a notable dependence on cluster size, progressively redshifting with increasing cluster size. The computations revealed that the CO2 binding energy is the highest for Cu+ and continuously decreases with increasing cluster size. This dependency could be explained by highlighting the role of polarization in electronic structure, according to energy decomposition analysis. The introduction of water to this complex amplified the redshift of the asymmetric stretch, showing a similar dependency on the cluster size as observed for Cun[CO2]+ complexes.

Graphical abstract: Spectroscopic investigation of size-dependent CO2 binding on cationic copper clusters: analysis of the CO2 asymmetric stretch

Supplementary files

Article information

Article type
Paper
Submitted
30 Apr 2024
Accepted
10 Jul 2024
First published
12 Jul 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 20355-20364

Spectroscopic investigation of size-dependent CO2 binding on cationic copper clusters: analysis of the CO2 asymmetric stretch

A. M. Reider, M. Szalay, J. Reichegger, J. Barabás, M. Schmidt, M. Kappe, T. Höltzl, P. Scheier and O. V. Lushchikova, Phys. Chem. Chem. Phys., 2024, 26, 20355 DOI: 10.1039/D4CP01797H

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