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

JYU authors or editors

Lopez Estrada, Omar
Malola, Sami
Häkkinen, Hannu

Publication details

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

Journal or series: Nanoscale

ISSN: 2040-3364

eISSN: 2040-3372

Publication year: 2022

Publication date: 05/08/2022

Volume: 14

Issue number: 35

Pages range: 12668-12676

Publisher: Royal Society of Chemistry (RSC)

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/D2NR02415B

Publication open access: Openly available

Publication channel open access: Partially open access channel

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

Abstract

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.

Keywords: nanoparticles; nanostructures; hydrogen; copper; electrons; hydrides; NMR spectroscopy; magnetic fields