Environment Effects on the CO Vibrational Shifts in Erbium Complexes: A Quantum Chemical Study

Abstract

The stability of lanthanide complexes and the efficiency of the energy transfer process, which makes these molecules interesting materials for technological applications, are correlated to the chemical environment surrounding the metal ion. In particular the efficiency depends on the relative position of the antenna (the ligand moiety that acts as photon absorption center) and the lanthanide ion (the emitting center), while the stability of the complex is correlated to the strength of the coordination between the rare earth and the ligands. For these reasons, knowledge of the structural properties of the complex is an interesting task to achieve. Since a large number of ligand structures hold the carboxylate group (COO(-)), which is used as an anchor for binding the antennae to the lanthanide ion, in this work we will show how the vibrational shifts of this group, induced by the interactions between the carboxylate moiety and the metal center of the lanthanide complex, can be used for obtaining in a simple way information on the structure of the chemical environment surrounding the lanthanide ion.

Tuning the Photophysical Properties of Pyrene-Based Systems: A Theoretical Study

“…The design of these new structures needs accurate knowledge of the effects induced by the substituents on the electronic properties of the pyrene moiety. Quantum chemical studies − can give a powerful test bench for an a priori correlation between the structural and electronic properties, thus helping to address the synthesis of new molecules for photovoltaic applications. In this field, the investigation of new hybrid systems based on organic dyes and noble metal (Ag, Au) or semiconductor (TiO 2 ) nanoparticles, seen in Scheme , can be of particular interest.…”

NIR excitation of upconversion nanohybrids containing a surface grafted Bodipy induces oxygen-mediated cancer cell death

“…63 Consequently, we did not detect the formation of the IBDP dimers, which would absorb at lower and higher wavelengths than the monomer, 63 in the UV-Vis absorption spectrum of a UCNP-IBDP@PEG nanohybrid in spite of the large cargo. The efficient PS loading is in accordance with the ability of the carboxylate groups to coordinate lanthanides 64 and offers advantages for PS loading.…”

Optoelectronic properties of oligomers based on tetrazine, benzothiadiazole, benzodithiophene and thiophene moieties for photovoltaic applications: a theoretical study

“…This implies that, because of the intramolecular interactions established among the alkyl substituents, the electronic properties of the oligomers in solution 15 or in the solid state [41][42][43][44] can be modied with respect to those of the isolated molecules. This implies that, because of the intramolecular interactions established among the alkyl substituents, the electronic properties of the oligomers in solution 15 or in the solid state [41][42][43][44] can be modied with respect to those of the isolated molecules.…”

“…We should remember that the insertion of the side chains is devoted to increasing the solubility and, hence, the processability of these molecules. This implies that, because of the intramolecular interactions established among the alkyl substituents, the electronic properties of the oligomers in solution 15 or in the solid state [41][42][43][44] can be modied with respect to those of the isolated molecules. Nevertheless, in order to reduce the optimization computational cost, alkyl or alkoxy branched chains were replaced by methyl or methyloxy groups, respectively.…”