Theoretical and Computational Chemistry

Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d^2-Metallocenes



Single-molecule magnet (SMM) based quantum technology is gaining attentions in recent years with growing focus on achieving higher barrier of magnetization reversal. Metallocenes owing unique sandwiched-structure, assure themselves as plausible molecular systems for development of novel SMMs. Here in this work, we have explicitly investigated metallocenes of first row transition metal elements, along with their one electron oxidized (cationic) and reduced (anionic) analogues, for their magnetic anisotropies (D) adopting multi-reference ab initio calculations. Herein, we report the unprecedented high D values for 3d^2 systems among all the 3d-metallocenes.


Thumbnail image of Metallocenes_SMM_manuscript.pdf

Supplementary material

Thumbnail image of SI_Metallocenes_SMM.pdf
Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d2-Metallocenes
Computational methodology including selection of active space used for mul- tireference calculations, computed adiabatic spin-state ener- gies, splitting of d-orbital energy levels, vertical excitation energies of all modelled complexes.