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Structural Investigation of Small Nickel-Ethanol Clusters Using Vibrational Spectroscopy in a Molecular Beam |
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| Authors: | Dr Fabian Dietrich Dr Markus Becherer Dr Daniel Bellaire Prof Dr Markus Gerhards |
| Institution: | 1. Departamento de Ciencias Físicas, Universidad de La Frontera, Francisco Salazar, 01145 Temuco, Chile;2. Chemistry Department & Research Center Optimas, TU Kaiserslautern, Erwin-Schrödinger Str. 52, 67663 Kaiserslautern, Germany
Contribution: Data curation (equal), Investigation (equal);3. Chemistry Department & Research Center Optimas, TU Kaiserslautern, Erwin-Schrödinger Str. 52, 67663 Kaiserslautern, Germany |
| Abstract: | 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. |
| Keywords: | Transition metal clusters IRMPD spectroscopy Spin states Molecular beam DFT calculations |