The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) time-dependent DFT. We the thiophene PT polymers with degrees polymerization (DP) from 2 to 30 monomers (T1–T30) their derivatives. associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) band gaps, electron orb...

Important parameters of an organic semiconductor material are the electronic band gap (Eg) and position highest occupied lowest unoccupied bands versus vacuum. These called valence conduction for inorganic semiconductors. For semiconductors defining often molecular orbital (HOMO) (LUMO). One advantage semiconducting polymers is ability to tune HOMO LUMO levels by chemical design. The photovolta...

It has come to the authors attention that two absorption maxima in UV/Vis spectrum of 2 b toluene at 346 and 356 nm (Figure S2 Supporting Information discussed main text on page 27270) were incorrect. These values actually correspond carbazole derived from hydrolysis occurred when compound was taken out glovebox. The correct maximum is 335 nm. This attributed combination HOMO–LUMO HOMO–1-LUMO t...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

for analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-c7 x2 (xy) and c60– xylometozolin-c65-x2 (fxy), first got energies of highest occupied molecular orbital (homo) and lowest unoccupied molecular orbital (lumo) by using nbo analyze in gaussian 03 software. then, occupancy parameter, gap of energy, and δnmax were calculated   by support of...