Electron transitions in a Ce(III)-catecholate metal-organic framework.

Julia G KnappDebmalya RayPaul B CalioMegan C WassonThais R ScottLaura GagliardiOmar K Farha

Published in: Chemical communications (Cambridge, England) (2022)

A rare three-dimensional catecholate-based Ce(III) metal-organic framework (MOF), denoted as NU-1701, has been synthesized and crystallographically characterized. Density functional theory calculations highlight various possible electronic transitions that may present in NU-1701. These transitions are competitive and indicate increased lanthanide character of Ce(III).

Keyphrases

metal organic framework
density functional theory
molecular dynamics
energy transfer
molecular dynamics simulations
quantum dots
single molecule
electron microscopy
monte carlo