Improvement of electronic structure calculations for the interpretation of emission spectrum of NdIII complexes

• DOI: 10.1039/d5cp00508f
• Publication Date: 2025-04-10T06:41:01Z
• Authors: Yolimar Gil; María José Maldonado; Ricardo Costa de ...; Andres Vega; Pablo Fuentealba; Daniel Aravena

A protocol to correct ab initio calculated luminescence spectra of NdIII complexes is proposed. The emission spectrum of [NdIII(bipy)(tta)3] was measured to calibrate the optimal correction for the Racah parameters...