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Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex

[Image: see text] We report fingerprint infrared multiple-photon dissociation spectra of the gaseous monohydrated coordination complex of cobalt(II) and the macrocycle 1,4,7,10,13-pentaoxacyclopentadecane (or 15-crown-5), [Co(15-crown-5)(H(2)O)](2+). The metal–ligand complexes are generated using el...

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Autores principales: Munshi, Musleh Uddin, Berden, Giel, Oomens, Jos
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10476210/
https://www.ncbi.nlm.nih.gov/pubmed/37595154
http://dx.doi.org/10.1021/acs.jpca.3c04241
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author Munshi, Musleh Uddin
Berden, Giel
Oomens, Jos
author_facet Munshi, Musleh Uddin
Berden, Giel
Oomens, Jos
author_sort Munshi, Musleh Uddin
collection PubMed
description [Image: see text] We report fingerprint infrared multiple-photon dissociation spectra of the gaseous monohydrated coordination complex of cobalt(II) and the macrocycle 1,4,7,10,13-pentaoxacyclopentadecane (or 15-crown-5), [Co(15-crown-5)(H(2)O)](2+). The metal–ligand complexes are generated using electrospray ionization, and their IR action spectra are recorded in a quadrupole ion trap mass spectrometer using the free-electron laser FELIX. The electronic structure and chelation motif are derived from spectral comparison with computed vibrational spectra obtained at the density functional theory level. We focus here on the gas-phase structure, addressing the question of doublet versus quartet spin multiplicity and the chelation geometry. We conclude that the gas-phase complex adopts a quartet spin state, excluding contributions of doublet species, and that the chelation geometry is pseudo-octahedral with the six oxygen centers of 15-crown-5 and H(2)O coordinated to the metal ion. We also address the possible presence of higher-energy conformers based on the IR spectral evidence and calculated thermodynamics.
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spelling pubmed-104762102023-09-05 Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex Munshi, Musleh Uddin Berden, Giel Oomens, Jos J Phys Chem A [Image: see text] We report fingerprint infrared multiple-photon dissociation spectra of the gaseous monohydrated coordination complex of cobalt(II) and the macrocycle 1,4,7,10,13-pentaoxacyclopentadecane (or 15-crown-5), [Co(15-crown-5)(H(2)O)](2+). The metal–ligand complexes are generated using electrospray ionization, and their IR action spectra are recorded in a quadrupole ion trap mass spectrometer using the free-electron laser FELIX. The electronic structure and chelation motif are derived from spectral comparison with computed vibrational spectra obtained at the density functional theory level. We focus here on the gas-phase structure, addressing the question of doublet versus quartet spin multiplicity and the chelation geometry. We conclude that the gas-phase complex adopts a quartet spin state, excluding contributions of doublet species, and that the chelation geometry is pseudo-octahedral with the six oxygen centers of 15-crown-5 and H(2)O coordinated to the metal ion. We also address the possible presence of higher-energy conformers based on the IR spectral evidence and calculated thermodynamics. American Chemical Society 2023-08-18 /pmc/articles/PMC10476210/ /pubmed/37595154 http://dx.doi.org/10.1021/acs.jpca.3c04241 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Munshi, Musleh Uddin
Berden, Giel
Oomens, Jos
Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title_full Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title_fullStr Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title_full_unstemmed Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title_short Infrared Ion Spectroscopic Characterization of the Gaseous [Co(15-crown-5)(H(2)O)](2+) Complex
title_sort infrared ion spectroscopic characterization of the gaseous [co(15-crown-5)(h(2)o)](2+) complex
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10476210/
https://www.ncbi.nlm.nih.gov/pubmed/37595154
http://dx.doi.org/10.1021/acs.jpca.3c04241
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