Freiburg 2024 – scientific programme
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MS: Fachverband Massenspektrometrie
MS 4: Poster
MS 4.14: Poster
Tuesday, March 12, 2024, 17:00–19:00, Aula Foyer
IRPD Study of [Cu(OAc)H2O]+1 and [Cu2(OAc)3]+1 — •Shabnam Haque, Jiaye Jin, and Knut R. Asmis — Universität Leipzig, Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig, Germany
Porous materials like MOFs and zeolites containing under-coordinated Cu centres play an important role in dihydrogen adsorption as well as the efficient isotope separation of H2/D2. In the present study, our focus lies on the spectroscopic characterization of Secondary Building Units (SBU) of MOFs and understand the H2/D2 adsorption and binding behaviour. The infrared photodissociation spectra of [Cu(OAc)(H2O) -D2]+1 and [Cu2(OAc)3 -2D2]+1 are measured at 14 K for both far-IR(1000-1900 cm−1) and mid-IR regions (2400-4400 cm−1). On comparison with harmonic calculations (B3LYP-TZVPP), [Cu(OAc)(H2O) -D2]+1 is found to have a trigonal structure whereas the cation with two Cu2+ centres assumes a paddle-wheel motif. The νDD stretch vibrations, appearing at 2802 cm−1 for [Cu(OAc)(H2O)-D2]+1 and at 2889 cm−1 for [Cu2(OAc)3-2D2]+1 indicate a stronger bonding. Furthermore, temperature dependent measurements performed in cryogenically cooled ring-electrode trap give an insight into the D2 adduct yield. D2 binding is found to be more efficient for [Cu2(OAc)3]+1 compared to [Cu(OAc)(H2O)]+1, indicating a higher stability of the paddle-wheel complex.
Keywords: Infrared Photodissociation Spectroscopy; Ring Electrode Trap; MOFs; Copper acetate; Paddle wheel complexes