Density functional theory (B3LYP/6-31G(d,p)) was used to predict the effect of meta substitution on aryl cationic (Ar-X+) species, including aryloxenium ions, arylsilylenium ions, arylnitrenium ions, and arylcarbenium ions. Multireference second-order perturbation theory (CASPT2) calculations were used to benchmark the quantitative accuracy of the DFT calculations for representative systems. Su...

The synthesis, spectroscopic and magnetic characterization of a series of new alkoxo-bridged binuclear copper (II) compounds are described. All complexes have the general formula [Cu (m-OR)(L)2]2(ClO4)2 · x H2O, in which m-OR = CH3O-, C2H5O- or C3H7O-<e...

Photosensitization properties of coronene-purine (Cor-P) hybrids for photodynamic therapy (PDT) have been investigated in this work. Eight hybrid Cor-P models have been designed by the additional of adenine (A) and guanine (G) nucleobase to Cor species. The evaluated absorption and emission energies indicated that the singular models are not good at all for PDT process whereas their hybrid mode...

Triplet-triplet annihilation (TTA) based up-conversion is a promising strategy for light harvesting the low-energy tail of the solar spectrum with photovoltaic technologies. Here, we present a bi-component system for photon managing via TTA that allows bypassing the classical statistic limit of 2/5 in the singlet generation, achieving a near unitary conversion efficiency. This result is obtaine...

Hund's coupling in multiorbital systems allows for the possibility of even-parity orbital-antisymmetric spin-triplet pairing, which can be stabilized by spin-orbit (SOC). While this pairing expressed orbital basis is uniform and spin-triplet, it appears band as a pseudospin-singlet, with momentum dependence determined SOC underlying triplet character remaining form interband active away from Fe...

The lowest triplet state of tris(8-hydroxyquinoline)aluminium(III) (Alq3) has been prepared by pulse radiolysis/energy transfer from appropriate donors in benzene solutions and has an absorption maximum around 510 nm with a lifetime of about 50 mus. It is quenched by molecular oxygen, leading to singlet oxygen formation. From flash photolysis and singlet oxygen formation measurements, a quantum...

Influence of asymmetry on superfluidity of nuclear matter with triplet–singlet pairing of nucleons (in spin and isospin spaces) is considered within the framework of a Fermi–liquid theory. Solutions of self–consistent equations for the critical temperature and the energy gap at T = 0 are obtained with the use of Skyrme effective nucleon interaction. It is shown, that if the chemical potentials ...

The iron sulfide dimers (FeS)2 and their persulfide isomers with S-S bonds are studied with the B3LYP density functional as bare clusters and as hexacarbonyls. The disulfides are more stable than the persulfides as bare clusters and the persulfide ground state lies at 3.2 eV above the global minimum, while in the hexacarbonyl complexes this order is reversed: persulfides are more stable, but th...

Trends in the singlet-triplet state-splittings of substituted carbenes are found to be reproduced accurately with a very simple level of ab initio theory. The minimum balanced description, GVB( 1 /2), with a simple basis set yields singlet-triplet gaps that correlate linearly with available accurate values. This linear relationship is exploited to predict the state-splitting for the remaining m...

Transitioning to a future society, independent of fossil fuels, will definitely require the use of solar radiation for power and fuel production. Due to energy mismatch between device absorption and the broad band irradiation provided by the sun there are severe limitations to how efficient devices for direct conversion of solar radiation can be. One way to better use the solar radiation would ...