Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters.

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial.

Precious metal-free molecular machines for solar thermal energy storage.

Four benzothiazolium crown ether-containing styryl dyes were prepared through an optimized synthetic procedure. Two of the dyes ( and ) having substituents in the 5-position of the benzothiazole ring are newly synthesized compounds. They demonstrated a higher degree of photoisomerization and a longer life time of the higher energy forms in comparison with the known analogs.

BTBPs versus BTPhens: some reasons for their differences in properties concerning the partitioning of minor actinides and the advantages of BTPhens.

Two members of the tetradentate N-donor ligand families 6,6'-bis(1,2,4-triazin-3-yl)-2,2'-bipyridine (BTBP) and 2,9-bis(1,2,4-triazin-3-yl)-1,10-phenanthroline (BTPhen) currently being developed for separating actinides from lanthanides have been studied. It has been confirmed that CyMe4-BTPhen 2 has faster complexation kinetics than CyMe4-BTBP 1. The values for the HOMO-LUMO gap of 2 are comparable with those of CyMe4-BTBP 1 for which the HOMO-LUMO gap was previously calculated to be 2.

Complexation of lanthanides, actinides and transition metal cations with a 6-(1,2,4-triazin-3-yl)-2,2':6',2''-terpyridine ligand: implications for actinide(III)/lanthanide(III) partitioning.

The quadridentate N-heterocyclic ligand 6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-1,2,4-benzotriazin-3-yl)-2,2' : 6',2''-terpyridine (CyMe(4)-hemi-BTBP) has been synthesized and its interactions with Am(III), U(VI), Ln(III) and some transition metal cations have been evaluated by X-ray crystallographic analysis, Am(III)/Eu(III) solvent extraction experiments, UV absorption spectrophotometry, NMR studies and ESI-MS. Structures of 1:1 complexes with Eu(III), Ce(III) and the linear uranyl (UO(2)(2+)) ion were obtained by X-ray crystallographic analysis, and they showed similar coordination behavior to related BTBP complexes. In methanol, the stability constants of the Ln(III) complexes are slightly lower than those of the analogous quadridentate bis-triazine BTBP ligands, while the stability constant for the Yb(III) complex is higher.

Spin exchange interaction through phenylene-ethynylene bridge in diradicals based on iminonitroxide and nitronylnitroxide radical derivatives. 1. Experimental investigation of the through-bond spin exchange coupling.

A series of bis-iminonitroxide diradical derivatives of different lengths and geometry have been prepared that incorporate a conjugated phenylene-ethynylene bridge as a rigid spacer. This paper describes the synthesis of these new components and their main characterizations. An unexpected singlet ground state and substituent effects on the singlet-triplet gap have been found for substituted "m-phenylene"-based diradicals.