Structural Investigation of Small Nickel‐Ethanol Clusters Using Vibrational Spectroscopy in a Molecular Beam

The structural identification of small nickel clusters with ethanol can help to understand fundamental steps for heterogenous catalysis. We investigate the rows [Nix(EtOH)1]+ with x=1–4, and [Ni2(EtOH)y]+ with y=1–3 via IR photodissociation spectroscopy in a molecular beam experiment. Analyzing the...

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Bibliographic Details
Published in:Chemphyschem 2023-07, Vol.24 (13), p.e202300146-n/a
Main Authors: Dietrich, Fabian, Becherer, Markus, Bellaire, Daniel, Gerhards, Markus
Format: Article
Language:English
Subjects:
Clusters
Density functional theory
DFT calculations
Ethanol
Infrared spectroscopy
IRMPD spectroscopy
Molecular beam
Molecular beams
Nickel
Photodissociation
Spin states
Transition metal clusters
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Summary:The structural identification of small nickel clusters with ethanol can help to understand fundamental steps for heterogenous catalysis. We investigate the rows [Nix(EtOH)1]+ with x=1–4, and [Ni2(EtOH)y]+ with y=1–3 via IR photodissociation spectroscopy in a molecular beam experiment. Analyzing the CH‐ and OH‐stretching frequencies and comparing these experimental results with density functional theory (DFT) calculations on the PW91/6‐311+G(d,p) level leads to the identification of intact motifs for all clusters and hints for C−O cleavage of the ethanol in two particular cases. Furthermore, we analyze the effects of frequency shifts with the increasing clusters sizes using the results of natural bond orbitals (NBO) analyses and an energy decomposition method. Competition between ethanol and nickel in cationic molecular clusters probed with spectroscopic methods and analyzed with the help of different theoretical methods discussing possible cleavages of ethanol.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202300146