Synergy of Experiment and Broadened Exploration of Ab Initio Calculations for Understanding of Lanthanide-Pentacyanidocobaltate Molecular Nanomagnets and Their Optical Properties.

ABSTRACT: We present a synergistic experimental-theoretical methodology for the investigation of lanthanide-based single-molecule magnets (SMMs), demonstrated using the example of novel heterometallic molecules incorporating Nd³⁺/Ce³⁺ ions combined with three different, rarely explored, pentacyanidocobaltate(III) metalloligands, [Co^III(CN)₅(azido/nitrito-N/iodido)]^3-. The theoretical part of our approach broadens the exploration of ab initio calculations for lanthanide(III) complexes toward the convenient simulations of such physical characteristics as directional dependences of Helmholtz energy, magnetization, susceptibility, and their thermal and field evolution, as well as light absorption and emission bands. This work was condu

SUBMITTER: Zychowicz M 

PROVIDER: S-EPMC11483780 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature