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

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 Научная публикация

Журнал

Journal of Electron Spectroscopy and Related Phenomena
ISSN: 1873-2526 , E-ISSN: 0368-2048

Вых. Данные

Год: 2023, Том: 266, Номер статьи : 147342, Страниц : DOI: 10.1016/j.elspec.2023.147342

Авторы

Mikhailov Artem ¹ , Asanova Tatyana ¹ , Asanov Igor ¹ , Píš Igor ³ , Magnano Elena ⁴ , Kostin Gennadiy ¹ , Schaniel Dominik ²

Организации

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

Информация о финансировании (2)

1	Министерство науки и высшего образования Российской Федерации	121031700315–2
2	Российский научный фонд	22-43-09001

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.

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

Поступила в редакцию:	30 мар. 2023 г.
Опубликована online:	2 июн. 2023 г.
Опубликована в печати:	15 июл. 2023 г.

Web of science:	WOS:001023042200001
Scopus:	2-s2.0-85161682579
OpenAlex:	W4379162688

БД	Цитирований
Web of science	3
Scopus	2
OpenAlex	3