Experimental and theoretical study of photo- and electroluminescence of divinyldiphenyl and divinylphenanthrene derivatives.

Electronic absorption and luminescence spectra of four new compounds of divinyldiphenyl and divinylphenanthrene derivatives are investigated experimentally in tetrahydrofuran solutions and thin films obtained by thermal vacuum deposition and by spin coating of these substances embedded into polyvinylcarbazole matrix. Molecular geometry optimizations and electronic spectra have been calculated in the framework of XMC-QDPT2/6-31G (d, p) and TDDFT/B3LYP/6-31G (d, p) levels of theory. We have fabricated and studied OLED devices with the structure ITO/PEDOT:PSS/NPD/L/Ca/Al and ITO/PEDOT:PSS/PVK+L/Ca, where L is the luminophore. It is demonstrated that the photo-and electroluminescence spectra of divinyldiphenyl are not identical and undergo strong changes depending on the method of sample preparation.

Ionization of 4,4'-bis(phenylethynyl) anthracene by electron impact.

Ionization of a 4,4'-bis(phenylethynyl)anthracene (C(30)H(18), BPEA) molecule is studied for the first time at different energies of bombarding electrons in crossed electron and molecular beams. The relative cross-section of single ionization of a BPEA molecule in the energy range of 5-55 eV is measured. The ionization potential, E(I) = 7.62 +/- 0.2 eV, is determined using the threshold region of C(30)H(18)(+) ion yield energy dependence. A scheme of the BPEA molecule fragmentation is proposed. Experimental results are in reasonable accordance with calculations made in the framework of the density functional theory.

Effect of temperature and oxygen on luminescence spectra and polarization of divinylbenzoxazolylbiphenyl thin films.

H-type molecular aggregation as assembly with chromophore dipoles arranged parallel to each other has been observed in absorption and luminescence spectra of divinylbenzoxazolylbiphenyl thin films deposited on quartz glass substrate by thermovacuum method. The reversible changes of fluorescence anisotropy have been observed under film heating below the glass transition temperature correlating with lifetime changes. The addition of oxygen was found to cause an essential luminescence quenching. The hexyloxy group in the side chain of dibenzoxazolylbiphenyl molecule decreases H-type molecular aggregation and energy migration, and increases luminescence quenching induced by adsorbed oxygen owing to the formation of more porous film morphology.

Interaction of low-energy electrons with linear diphenylethynyl derivatives in the gas phase.

The gas phase electron impact spectroscopy has been used to study the relative efficiency of excitation into singlet states and energies of singlet-triplet transitions for two electroactive organic materials, anthracene and biphenyl-containing diphenylethynyl derivatives. The probability of the lowest singlet-triplet transition in anthracene-containing molecule was found to be much higher than that in anthracene which is connected with triple bonds. No noticeable contribution of the triple bonds into singlet spectra of the studied molecules was observed. There are a number of intense transitions in the range higher than 10 eV. The optical spectrum calculated using the density functional theory is in good agreement with experimental electron energy loss and optical absorption spectra.