An infrared (IR) spectroscopic technique was used to determine the possible functional groups and chemical compounds present in commercially available ink-jet printing reactive dyes of four primary colours, i.e. Cyan, Magenta, Yellow, and Black. Although other instrumental analytical methods can help to determine the actual chemical composition of reactive dyes, the IR technique alone can still...

Time-dependent density functional theory (TD-DFT) was employed to calculate the UV/vis spectra for three of the triphenylamine (TPA)-donor dyes, TC1, L1, and LJ1, in isolation as well as when complexed with a titania nanoparticle. TPA-donor dyes are a class of promising organic dyes for use in dye-sensitized solar cells (DSSCs). The three dyes studied here are among the smallest of these molecu...

The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time depend...

A theoretical-guided design concept aiming to achieve highly efficient unidirectional charge transfer and multi-charge separation upon successive photoexcitation for light-harvesting dyes in the scope of supramolecular photocatalysts is presented. Four 4H-imidazole-ruthenium(ii) complexes incorporating a biimidazole-based electron-donating ligand sphere have been designed based on the well-know...