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N, O and F K-edges XAS and DFT combination for the exploration of linkage isomers of coordinated nitric oxide in a ruthenium nitrosyl complex Full article

Journal Journal of Electron Spectroscopy and Related Phenomena
ISSN: 1873-2526 , E-ISSN: 0368-2048
Output data Year: 2023, Volume: 266, Article number : 147342, Pages count : DOI: 10.1016/j.elspec.2023.147342
Authors Mikhailov Artem 1 , Asanova Tatyana 1 , Asanov Igor 1 , Píš Igor 3 , Magnano Elena 4 , Kostin Gennadiy 1 , Schaniel Dominik 2
Affiliations
1 Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, 3 Acad. Lavrentiev Avenue, Novosibirsk 630090, Russian Federation
2 Université de Lorraine, CNRS, CRM2, UMR 7036, Nancy 54000, France
3 Department of Physics, University of Johannesburg, PO Box 524, Auckland Park, Johannesburg 2006, South Africa
4 IOM-CNR, Istituto Officina dei Materiali, AREA Science Park Basovizza, Trieste 34149, Italy

Funding (2)

1 Ministry of Science and Higher Education of the Russian Federation 121031700315–2
2 Russian Science Foundation 22-43-09001

Abstract: We report on the experimental investigation of single crystals of trans-[RuNOPy4F](ClO4)2 (1) in its ground state (GS). The X-ray absorption spectroscopy (XAS) spectra measured at the N, O and F K-edges were compared to TDDFT calculations to identify and assign the absorption peaks, and to elucidate the structures of coordinated nitric oxide (NO). Based on a reasonable match of experimental and calculated spectra of GS, the N, O and F K-edges XAS spectra of Ru-ON (MS1) and Ru-η2-(NO) (MS2) isomers of 1 were calculated. According to the calculations, the energy or/and intensity of the 1 s→LUMO, LUMO+ 1 peaks of N, O or F K-edge changes significantly after GS isomerization to both MS1 and MS2. Current theoretical modeling of the NO linkage isomer in 1 is a background for the future investigation of isomerization process of NO by XAS methods. Since the investigated isomerization occurs in a variety of different nitrosyl complexes, obtained results can be extrapolated to a large family of transition metal nitrosyl compounds.
Cite: Mikhailov A. , Asanova T. , Asanov I. , Píš I. , Magnano E. , Kostin G. , Schaniel D.
N, O and F K-edges XAS and DFT combination for the exploration of linkage isomers of coordinated nitric oxide in a ruthenium nitrosyl complex
Journal of Electron Spectroscopy and Related Phenomena. 2023. V.266. 147342 . DOI: 10.1016/j.elspec.2023.147342 WOS Scopus OpenAlex
Dates:
Submitted: Mar 30, 2023
Published online: Jun 2, 2023
Published print: Jul 15, 2023
Identifiers:
Web of science: WOS:001023042200001
Scopus: 2-s2.0-85161682579
OpenAlex: W4379162688
Citing:
DB Citing
Web of science 3
Scopus 2
OpenAlex 3
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