“…From a theoretical perspective, lanthanide-base β-diketonates have been widely studied in the literature ( Moura et al, 2016 ; Carlos et al, 2005 ; Divya et al, 2011 ; Petrov et al, 2015 ; Arrué et al, 2021 ; Malta et al, 1997 ; Singh et al, 2017 ; Santos et al, 2020 ; dos Santos et al, 2010 ; Batista et al, 1998 ; Lima et al, 2020 ; Fu et al, 2019 ; Nigoghossian et al, 2022 ). Some computational studies have helped in understanding the molecular and electronic structures of lanthanide β-diketonates ( Fu et al, 2019 ; Lima et al, 2020 ; Arrué et al, 2021 ) as well as in exploring their stability ( Petrov et al, 2015 ). In addition, the influence of the covalency of Ln–O bonds in the so-called Ω λ intensity parameters (sometimes referred to as Judd-Ofelt parameters) was also addressed using density functional theory (DFT) calculations ( Moura et al, 2016 ).…”