Abstract
Synthesis, characterisation and single crystal X-Ray studies of 2-(4-methoxyphenyl)-1,4,5-triphenyl-2,5-dihydro-1H-imidazole are reported. Here after the compound is denoted as TSI. Small Angle X-Ray Diffraction (SXRD) showed that the crystal belonged to Monoclinic, P21/c group. The electronic and structural properties of TSI were investigated by DFT and TD-DFT methods. This molecule is a good candidate to be used in OLED devices because of high electron transport mobility and low λe value. The difference between λe and λh is smaller so that it has a better hole-electron transport balance in OLED devices. The calculated static first order hyperpolarizability β(000), showed that the material exhibited good non-linear optical behaviour and could be used for NLO devices. Fukui indices were calculated to identify the reactive sites of the title compound.
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