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

被引：0

作者：

Reider, A. M. ^{[1
]}

Szalay, M. ^{[2
,3
]}

Reichegger, J. ^{[1
]}

Barabas, J. ^{[2
,4
]}

Schmidt, M. ^{[1
]}

Kappe, M. ^{[1
]}

Holtzl, T. ^{[2
,3
]}

Scheier, P. ^{[1
]}

Lushchikova, O. V. ^{[1
]}

机构：

[1] Univ Innsbruck, Inst Ionenphys & Angew Phys, Tech Str 25, A-6020 Innsbruck, Austria

[2] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, HUN REN BME Computat Driven Chem Res Grp, Muegyet Rkp 3, H-1111 Budapest, Hungary

[3] Furukawa Elect Inst Technol, Kesmark Utca 28-A, H-1158 Budapest, Hungary

[4] Gedeon Richter Plc, Spectroscop Res Dept, 19-21 Gyomroi Ut, H-1103 Budapest, Hungary

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2024年 / 26卷 / 30期

基金：

奥地利科学基金会;

关键词：

INFRARED PHOTODISSOCIATION SPECTROSCOPY; DRIVEN REDUCTIVE ACTIVATION; CARBON-DIOXIDE; METHANOL SYNTHESIS; ANIONIC COMPLEXES; NEGATIVE CHARGE; GROWTH DYNAMICS; HYDROGENATION; SOLVATION; OXIDATION;

D O I：

10.1039/d4cp01797h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Photofragmentation spectroscopy, combined with quantum chemical computations, was employed to investigate the position of the asymmetric CO2 stretch in cold, He-tagged Cu-n[CO2](+) (n = 1-10) and Cu-n[CO2][H2O](+) (n = 1-7) complexes. A blue shift in the band position was observed compared to the free CO2 molecule for Cu-n[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 Cu-n[CO2](+) complexes.

引用

页码：20355 / 20364

页数：10

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