Abstract In the present study, 3- p -methoxybenzyl/ m -chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1 H -1,2,4-triazol-5-ones were obtained from reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3- -chlorobenzyl/phenyl)-4,5-dihydro-1 -1,2,4-triazole-5-ones. order to compare experimental theoretical values, geometric parameter, electronic, non...

The influence of the polypyridyl ligand on the photophysics of fac-[Re(CO)3(NN)(bpa)](+), bpa = 1,2-bis-(4-pyridyl)ethane and NN = 1,10-phenanthroline (phen), pyrazino[2,3-f][1,10]-phenanthroline (dpq), and dipyrido[3,2-a:2'3'-c]phenazine (dppz) has been investigated by steady state and time-resolved emission spectroscopy combined with theoretical calculations using time-dependent density funct...

Absorption and photoluminescence (PL) properties of silicon (Si) nanocrystals (NCs) covered with dioxide ( SiO 2 ) are fairly well unraveled; corresponding information for nitride Si 3 N 4 coverage is scarce. We elucidate important optical electronic features depending on the embedding dielectric interface defect (dangling bond, DB) properties. Using density functional theory (DFT) time-depende...

In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the ...

The mechanism of base to base intermolecular proton shuttling occurring in the excited state proton transfer reaction between 7-hydroxy-4-(trifluoromethyl)coumarin (CouOH) and concentrated 1-methylimidazole base (1-MeId) in toluene solution is disclosed here by means of a computational approach based on Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT). These methods allow us to c...

The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investigation consist of benzene as π-bridge and different core units and triarylboron end groups. Their geometry structures, frontier molecular orbital (F...

Intermolecular interactions in cyclometalated Ru complex dye (FT89) dimers, carbazole organic dye (MK-45 and MK-111) dimers, FT89-MK-45 complexes, and FT89-MK-111 complexes were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate the improvement mechanism of dye-sensitized solar cell (DSSC) performance due to cosensitization with FT89 and MK dyes. All...