Effect of carboxylic acid and cyanoacrylic acid as anchoring groups on Coumarin 6 dye for dye-sensitized solar cells: DFT and TD-DFT study was written by Saad Ebied, Mostafa;Dongol, Mahmoud;Ibrahim, Medhat;Nassary, Mohammed;Elnobi, Sahar;Abuelwafa, Amr Attia. And the article was included in Structural Chemistry.Related Products of 38215-36-0 The following contents are mentioned in the article:
Starting with Coumarin-6 dye, two novel D-π-A organic dyes C6X and C6N have been designed by attaching carboxylic acid and cyanoacrylic acid groups as anchoring groups to Coumarn-6 dye, resp., to understand their potential use in dye-sensitized solar cells (DSSCs). The electronic structure and photophys. and photovoltaic properties of the novel designed dyes were studied using d. functional theory DFT and time-dependent d. functional theory TD-DFT with the Becke3-Parameter-Lee-Yang-Parr (B3LYP) functional and the 6-31G (d, p) basis set. Optimized structure and electronic properties (HOMO energy (EHOMO), LUMO (ELUMO), and energy difference (Eg) between HOMO and LUMO) were calculated showing that C6N has the smallest band gap with the larger absorption region. D. of states (DOS), mol. electrostatic potential (MEP), natural bond orbital (NBO) anal., non-linear optical (NLO) properties, UV-vis spectra, as well as some crucial parameters affecting the photovoltaic performance of DSSCs, such as light-harvesting efficiency (LHE), electron injection driving force (ΔGinject), dye regeneration driving force(ΔGreg), and the excited state life time(τe), were calculated to study the effect of the anchoring group on the DSSC performance. Addnl., the adsorption of C6X and C6N dyes on the TiO2 anatase (101) surface and the mechanism of electron injection were also investigated using a dye-(TiO2)9 cluster model using TD-B3LYP calculation The calculated adsorption energies of the dyes suggest a strong adsorption of dyes to a TiO2 surface. The results show that C6N may be theor. a good candidate as sensitizer of DSSC application. This study involved multiple reactions and reactants, such as 3-(Benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one (cas: 38215-36-0Related Products of 38215-36-0).
3-(Benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one (cas: 38215-36-0) belongs to thiazole derivatives. Thiazoles in peptides or their ability to bind proteins, DNA and RNA has led to many synthetic studies and new applications. Electrophilic attack at nitrogen depends on the presence of electron density at nitrogen as well as the position and nature of substituent linked to the thiazole ring.Related Products of 38215-36-0
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica