Spectroscopic properties of the Eu(fod)3Phen–NO incorporated carboxylate glass

Theoretical and Experimental Studies of the Photoluminescent Properties of the Coordination Polymer [Eu(DPA)(HDPA)(H2O)2]·4H2O

“…For example, quantum chemical methods are able to calculate the ground state geometry of lanthanide centers, and first principles methods using effective core potentials (ECPs) have proven their effectiveness in lanthanide chemistry. − Nevertheless, these methodologies are computationally very demanding and, thus, inappropriate for expanded systems such as MOFs. Sparkle/AM1 algorithms are instead based on a sophisticated parametrization scheme for semiempirical calculations, allowing the prediction of coordination geometries whose accuracy is comparable to those obtained from ab initio/ECP calculations but at much smaller expense of computational power. − The Sparkle/AM1 model has been successfully applied to the prediction of the ground state geometries of lanthanide complexes, the corresponding ligand field parameters, − plus a number of other spectroscopic properties such as electronic spectrum, singlet and triplet energy positions, − and intensity parameters. − By using the two latter series of calculated parameters, we have recently built up rate equations involving energy transfer mechanisms which allowed the determination of PL efficiencies and quantum yields, , and, in a more recent study, we have reported the design of a highly photoluminescent europium complex simply based on theoretical studies …”

Structure and glass transition of amorphous materials composed of titanium-oxo oligomers chemically modified with benzoylacetone

“…Several studies have been conducted on glasses prepared by quenching the molten lead acetate. [29][30][31][32][33] Venkatasubbaiah et al 31 and Murali et al 32 studied the local structure of lead acetate glasses using probe ions, reporting that the probe ions are present as octahedra. Ingram et al 30 and Murali et al 32 classied ordinary oxide glasses as polymeric glasses and nitrate and sulfate glasses as ionic glasses, recognizing that such lead acetate glasses as an intermediate between polymeric and ionic glasses.…”

Theoretical investigation of the 7F1 level splitting in a series of Eu3+ doped oxides matrixes

“…At this point it is important to comment that in quantum chemistry calculations of the structure of europium complexes (e.g., Sparkle Model [5]), the value of the Mulliken charge is smaller than 1 in the most cases [2,7].…”

“…The good agreement between X-ray measurements and the simulated structure of solid-state host (crystals, glasses, complexes) brings up the idea of predicting laser crystals as well as highly luminescent systems. The confidence of such simulation procedures depends on what properties the simulated structures could fit [2][3][4][5][6][7].…”