A new tunable luminescent family of heterocyclic aromatic compounds containing boron has been prepared and characterized through NMR spectroscopy, mass spectrometry, absorption and fluorescence spectroscopy as well as structural study using single crystal X-ray crystallography. Spectroscopic properties of the new compounds were also studied using DFT and TDDFT computational models that showed very good agreement of the theoretical data with experimental results. Through introduction of auxochromic atoms such as sulfur and extension of the π system of the ligands it is possible to cover a large range of the visible spectrum. Activation and enhancement of the luminescence is achieved by condensation reactions that introduce the boron fragment forming stable, sublimable compounds suitable for OLED applications.

A presence of bulky 2,6-di-iso-propylphenoxy groups in bis-tert-butylisocyano adduct of 2(3),9(10),16(17),23(24)-tetrachloro-3(2),10(9),17(16),24(23)-tetra(2,6-di-iso-propylphenoxy)-phthalocyaninato iron(II) complex allows separation of two individual positional isomers and a mixture of the remaining two isomers using conventional chromatography. X-ray structures of “[Formula: see text]” and “[Formula: see text]” isomers were confimed by X-ray crystallography. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations of each individual positional isomer allowed insight into their electronic structures and vertical excitation energies, which were correlated with the experimental UV-vis and MCD spectra.

Two spherical organic−inorganic ferrocene-tin (hydr)oxide clusters of general formula [(FcSn) 12 O 14 (OH) 6 ]X 2 (Fc = ferrocenyl, X = nitroso-dicyanmethanide, DCO − and benzoylcyanoxime, PCO − anions) were prepared by the direct hydrolysis of Fc 2 SnCl 2 or FcSnCl 3 precursors in the presence of light-and thermally stable Ag(DCO) or Ag(PCO) salts. Molecular structures of FcSnCl 3 Py 2 (1), Fc 2 SnCl 2 Py 2 (2), [(FcSn) 12 O 14 (OH) 6 ](DCO) 2 (3), and [(FcSn) 12 O 14 (OH) 6 ](PCO) 2 (4) were investigated by X-ray crystallography. Density function theory (DFT) and time-dependent density functional theory (TDDFT) calculations were conducted on FcSnCl 3 Py 2 , Fc 2 SnCl 2 Py 2 , and [(FcSn) 12 O 14 (OH) 6 ] 2+ compounds in order to elaborate electronic structures and assign transitions in UV−vis spectra of these systems. The DFT and TDDFT calculations suggest that the organometallic substituents in the [(FcSn) 12 O 14 (OH) 6 ] 2+ core are rather isolated from each other.