Synthesis, spectroscopic studies and structure prediction of the new Tb(3-NH2PIC)3·3H2O complex

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 …”

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium

“…Previously, our research group introduced the Sparkle Model [ 22 , 23 ], originally to allow the calculation of Eu(III) complexes within the semiempirical AM1 model [ 24 ], together with a prescription to compute the UV-Visible electronic spectra of the complexes using another semiempirical model, INDO/S [ 25 – 28 ]. The model was then successfully applied to the design of luminescent Eu(III) complexes [ 29 – 32 ] and proven useful for the prediction of ligand field parameters [ 33 ].…”

A new Eu(III)/Tb(III) binuclear coordination compound with crown ethers and bridging 4,4′-dipyridyl

“…The ground state geometries of lanthanide complexes can be used to predict the singlet and triplet energy levels, 4f-4f intensity parameters, energy transfer rates, emission quantum yields and electronic spectra of these molecules [24,25]. However, the theoretical methodologies are not yet fully developed so as to be applied to the prediction of photophysical properties of heterometallic complexes.…”