The effect of anchoring groups on the electro-optical and charge injection in triphenylamine derivatives@Ti₆O₁₂

Abstract

The triphenylamine (TPA), thiophene and pyrimidine are being used as e±cient advanced functional semiconductor materials. In the present study, some new TPA donor--acceptor derivatives were designed where TPA moiety acts as donor, thiophene-pyrimidine -bridge and acetic/cyanoacetic acid as acceptor. The ground-state geometries were optimized at B3LYP/6-31G** level of theory. The excitation energies and oscillator strengths were computed at TD-CAM-B3LYP/6-31G** (polarizable continuum model (PCM), in methanol) level of theory. The electronic, photophysical and charge transport properties were calculated wherever possible the computed values were compared with the available experimental as well as computational data. The electron injection ðÁG inject Þ, relative electron injection ðÁG inject r Þ, electron coupling constants ðjV RP jÞ and light harvesting e±ciencies (LHE) have been calculated and compared with referenced compounds. The energies of the lowest unoccupied molecular orbitals ðE LUMOs Þ, diagonal bandgaps and energy level o®sets were studied to shed light on the electron transport behavior. The e®ect of anchoring groups (acetic acid and cyanoacetic acid) was studied on the properties of interests in the dye and dye@Ti 6 O 12 . It was observed that after interaction of dye with the TiO 2 cluster intra-molecular charge transport enhanced from HOMO of the dye to † † Corresponding author.LUMO of the semiconductor cluster. The cyanoacetic acid anchoring group leads the superior LHE, ÁG inject and jV RP j which might improve the solar cell performance.

Antibacterial activities, DFT and QSAR studies of quinazolinone compounds

“…Recently, we have optimized the geometries of organic compounds different compounds by using B3LYP functional and proved that it is reliable approach to reproduce the experimental data [8,[14][15][16][17][18][19]. The absorption wavelengths have been computed by using TD-DFT [20,21].…”

A rational synthesis of a novel imidazo[4,5-f][1,10]phenanthroline templated Schiff base: Characterization, photoluminescence and DFT/TD-DFT study

“…Geometry optimization was performed by using hybrid DFT/B3LYP functional within C2 symmetry constrain and subsequent TD-DFT calculation at the optimized geometry was performed for the first 70 vertical singlet excitations [31,33,34]. Double zeta 6-31G(d,p) basis set was used for geometry optimization while flexible LANL2DZ basis set was used for TD-DFT calculation [35][36][37]. Molecular orbital (MO) contributions of each transition were analyzed using Gaussian version 2.2 software package [38].…”

Radical scavenging activity of some natural tropolones by density functional theory

“…All calculations were performed by using density functional theory (DFT) [16][17][18] in Gaussian 09 software [19]. Previously, it has been shown that B3LYP is a good and rational functional [20][21][22][23][24][25]. The B3LYP/6-31G*, B3LYP/6-31G**, B3LYP/6-31+G* and B3LYP/6-31+G** levels of theory has been applied to optimize the ground state geometries and to calculate the harmonic vibrational frequencies (for both parent (ArOH) systems and radicals (ArO .…”