Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Spin-Phonon Couplings in Transition Metal Complexes with Slow Magnetic Relaxation



Duncan H. Moseley, Shelby E. Stavretis, Komalavalli Thirunavukkuarasu, Mykhaylo Ozerov, Yongqiang Cheng, Luke L. Daemen, Jonathan Ludwig, Zhengguang Lu, Dmitry Smirnov, Craig Brown, Anup Pandey, A. J. Ramirez-Cuesta, Adam C. Lamb, Mihail Atanasov, Eckhard Bill, Frank Neese, Zi-Ling Xue


Co(acac)2(H2O)2 (1, acac = acetylacetonate), a model transition metal complex, displays field-induced slow magnetic relaxation as a single-molecule magnet. Raman spectra of 1, Co(acac)2(D2O)2 (1-d4 and Co(acac-d7)2(D2O2)2 (1-d18) reveal that, without applied magnetic fields, their zero-field splitting (ZFS) transition is coupled to a g phonon. With applied magnetic fields, the ZFS transition, shifting in energy, undergoes additional couplings (avoided crossings) with other g phonons [coupling constants = 1.05(5) cm -1 to 2.15(10)cmu-1]. In far-IR, magnetic features of the coupled peaks are observed. In inelastic neutron scattering (INS), dependences of the coupled peaks in 1-d18 on scattering vectors Q, magnetic fields, and temperatures reveal their magnetic and phonon features. Periodic DFT calculations give energies and symmetries of the phonons. Vibronic-coupling calculations have been performed to understand the behavior of the coupled peaks in the Raman spectra. Current work demonstrates that spin-phonon couplings may be probed by a combination of Raman, far-IR and INS spectroscopies.
Nature Communications


molecular magnetism, neutron scattering, raman scattering, DFT


Moseley, D. , Stavretis, S. , Thirunavukkuarasu, K. , Ozerov, M. , Cheng, Y. , Daemen, L. , Ludwig, J. , Lu, Z. , Smirnov, D. , Brown, C. , Pandey, A. , Ramirez-Cuesta, A. , Lamb, A. , Atanasov, M. , Bill, E. , Neese, F. and Xue, Z. (2018), Spin-Phonon Couplings in Transition Metal Complexes with Slow Magnetic Relaxation, Nature Communications, [online], (Accessed April 21, 2024)
Created July 2, 2018, Updated October 12, 2021