We demonstrate the relationship between
the topology (the way in
which the atoms are connected), open-shell character, and singlet
fission (SF) propensity in a series of diboron-doped anthracenes and
phenanthrenes. The study is performed by using high-level wave-function-based
quantum-chemical calculations. The results show that the molecular
topology plays a crucial role for the optical properties and, respectively,
for the SF propensity of the studied compounds. The topology-derived
correlations between the structure and properties are interpreted
in the light of the Kekulé hydrocarbons concept and serve as
molecular design guidelines for the discovery of new SF materials.
Finally, several boron-doped polycyclic aromatic hydrocarbons are
proposed as SF chromophores for organic solar cells.
The photoluminescence spectra of a series of 5-substituted pyridyl-1,2,3-triazolato Pt(II) homoleptic complexes show weak emission tunability (ranging from λ=397-408 nm) in dilute (10(-6) M) ethanolic solutions at the monomer level and strong tunability in concentrated solutions (10(-4) M) and thin films (ranging from λ=487-625 nm) from dimeric excited states (excimers). The results of density functional calculations (PBE0) attribute this "turn-on" sensitivity and intensity in the excimer to strong Pt-Pt metallophilic interactions and a change in the excited-state character from singlet metal-to-ligand charge transfer ((1)MLCT) to singlet metal-metal-to-ligand charge transfer ((1)MMLCT) emissions in agreement with lifetime measurements.
Films of polyaniline (PANI) featuring about 80% crystallinity and characterised with strong π-π stacking alignment parallel to the film surface have been obtained directly after the original synthesis upon simple drying of the aqueous PANI suspension. A strong anisotropy in the growth of the nano-sized crystals produced during the synthesis results in the formation of micrometer-length fibrils perpendicular to the film surface in the course of water evaporation. The regular intercalation of water molecules between the PANI chains seems to be crucial for their ordering throughout the synthesis and film formation.
The review presents a broad overview of the biomedical applications of surface functionalized iron oxide nanoparticles (IONPs) as magnetic resonance imaging (MRI) agents for sensitive and precise diagnosis tool and synergistic combination with other imaging modalities. Then, the recent progress in therapeutic applications, such as hyperthermia is discussed and the available toxicity data of magnetic nanoparticles concerning in vitro and in vivo biomedical applications are addressed. This review also presents the available computer models using molecular dynamics (MD), Monte Carlo (MC) and density functional theory (DFT), as a basis for a complete understanding of the behaviour and morphology of functionalized IONPs, for improving NPs surface design and expanding the potential applications in nanomedicine.
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