Abstract
Two new anthracene derivatives donor -pi-acceptor (Compound 1) and acceptor -pi-acceptor (Compound 2) have been designed with the aim to understand the effect of donor and acceptor on the electronic, optical and charge transfer properties of sensitizers and sensitizers@TiO2 cluster. The electron donating group (-OH) and acceptor (-COOH) have been substituted at periphery and the effect was studied thoroughly. The ground state geometries of both the compounds were optimized by using density functional theory (DFT) at B3LYP/6-31G**, CAM-B3LYP/6-31G** LC-BLYP/6-31G**, BHandHLYP/631G** and PBE1PBE/6-31G*" levels of theory. Moreover, ground state geometries of sensitizers@TiO2 cluster were optimized by adopting the same methods along with LANL2DZ pseudopotential for Ti while 6-31G** basis set for all other atoms. The electro-optical properties and charge transfer nature of dye adsorbed at TiO2 cluster were also systematically investigated. The absorption spectra of anthracene derivatives before and after adsorption at TiO2 cluster were limelighted by adopting time dependent DFT. (C) 2017 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.