Theoretical investigation on the electronic structures and spectroscopic properties as well as the features as dyes in dye-sensitized solar cells of quinonoid containing Re(I) complexes

Publication date: Available online 26 February 2018 Source:Journal of Organometallic Chemistry Author(s): Xiuyan Ji, Panpan Zhang, Wei Wei, Hongxing Zhang, Baohui Xia A series of Re(I) model complexes with the bidentate NˆO type ligand (NˆO = 2,5-bis(4ʹ-(isopropyl)-anilino)-1,4-benzoquinone) involving quinone group, which are expressed as [Re2(CO)6(NˆO)L2] (L = 4-dimethylaminopyridine) 1, [Re(CO)3(NˆO)L] (L = 4-dimethylaminopyridine a1; 4-carboxylicpyridine a2; ethynyl b1; phenol b2), and [Re(CO)2(NˆO)L] (L = 4,4ʹ-dicarboxyl-2,2ʹ-bipyridine (NˆN)) c1, have been investigated by means of the density functional theory (DFT) in combination with time-dependent DFT (TDDFT) to explore their electronic structures and spectroscopic properties as well as the features as dyes in dye-sensitized solar cells (DSSCs). The geometry structure optimization results in the ground state at PBE1PBE/[LanL2DZ, 6-311G(d)] level revealed that Re(I) in all the model complexes exhibited the distorted octahedral coordination conformation. The frontier molecular orbitals of the complexes were effectively tuned on the energy level and energy gaps through introducing the ligands or ancillary group with different π-donating ability. TD/DFT calculations uncovered that all the mononuclear complexes displayed absorptions and emissions both in the visible light region. The comprehensive results including ionization potential (IP) and electron affinity (EA) along with the reorgani...

Source: Journal of Organometallic Chemistry - February 27, 2018 Category: Chemistry Source Type: research