A1 Journal article (refereed)
1H NMR global diatropicity in copper hydride complexes (2022)

López-Estrada, O., Torres-Moreno, J. L., Zuniga-Gutierrez, B., Calaminici, P., Malola, S., Köster, A. M., & Häkkinen, H. (2022). 1H NMR global diatropicity in copper hydride complexes. Nanoscale, 14(35), 12668-12676. https://doi.org/10.1039/D2NR02415B

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Publication details

All authors or editorsLópez-Estrada, Omar; Torres-Moreno, Jorge L.; Zuniga-Gutierrez, Bernardo; Calaminici, Patrizia; Malola, Sami; Köster, Andreas M.; Häkkinen, Hannu

Journal or seriesNanoscale



Publication year2022

Publication date05/08/2022


Issue number35

Pages range12668-12676

PublisherRoyal Society of Chemistry (RSC)

Publication countryUnited Kingdom

Publication languageEnglish


Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/82589


Understanding the magnetic response of electrons in nanoclusters is essential to interpret their NMR spectra thereby providing guidelines for their synthesis towards various target applications. Here, we consider two copper hydride clusters that have applications in hydrogen storage and release under standard temperature and pressure. Through Born–Oppenheimer molecular dynamics simulations, we study dynamics effects and their contributions to the NMR peaks. Finally, we examine the electrons’ magnetic response to an applied external magnetic field using the gauge-including magnetically induced currents theory. Local diatropic currents are generated in both clusters but an interesting global diatropic current also appears. This diatropic current has contributions from three μ3-H hydrides and six Cu atoms that form a chain together with three S atoms from the closest ligands resulting in a higher shielding of these hydrides’ 1H NMR response. This explains the unusual upfield chemical shift compared to the common downfield shift in similarly coordinated hydrides both observed in previous experimental reports.

KeywordsnanoparticlesnanostructureshydrogencopperelectronshydridesNMR spectroscopymagnetic fields

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Ministry reportingYes

Reporting Year2022

JUFO rating2

Last updated on 2024-03-04 at 19:17