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In this work, synthesis, characterization, DFT, TD-DFT study of some novel reactive azobenzoquinoline dye structures to elucidate their photovoltaic properties. The azobenzoquinoline compounds were experimentally synthesized through a series of reaction routes starting from acenaphthene to obtained aminododecylnaphthalimide and finally coupled with diazonium salts to get the desired azobenzoquinoline. Azo dye synthesized differ in the number of alkyl chains designated as (AR1, AR2, AR3, and AR4) which were experimentally analyzed using FT-IR and NMR spectroscopic methods. The synthesized structures were modelled for computational investigation using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) combined with B3LYP and 6-31+G(d) basis set level of theory. The results showed that the HOMO-LUMO energy gap was steady at approximately 2.8 eV as the alkyl chain increases, which has been proven to be within the material energy gap limit for application in photovoltaic. The highest intramolecular natural bond orbital (NBO) for the studied compounds is 27.60, 55.06, 55.06, and 55.04 kcal/mol for AR1, AR2, AR3, and AR4 respectively and the donor and acceptor interacting orbitals for the highest stabilization energy (E (2)) are LP(1)N 18 and π*C 16−O 19 respectively. The photovoltaic properties in terms of light-harvesting efficiency (LHE), Short circuit current density (J SC), Gibbs free energy of injection (ΔG inj), open-circuit voltage (V OC) and Gibbs free energy of regeneration (ΔG reg) were evaluated to be within the required limit for DSSC design. Overall, the obtained theoretical photovoltaic results were compared with other experimental and computational findings, thus, are in excellent agreement for organic solar cell design.

Three isostructural metal-organic framework materials (MOFs) formulated as M[(HBTC)(H2O)]ˑH2O(M = Cu for 1, Zn for 2 and Ca for 3) constructed with 1, 3, 5-benzenetricarboxylate (BTC) were synthesized under hydro/solvothermal conditions. The three compounds were characterized on the basis of infrared and UV-Vis spectroscopy and the structure of 3 elucidated with the help of single-crystal x-ray crystallography. The UV-Vis spectrum of 1 exhibited a unique band at 511 nm. In the region 520 -534 nm, the band splits into two moderately intense peaks at 527 and 531 nm. These absorption peaks along with other bands at 629 and 638 nm were assigned to d-d transitions of the copper (II) ion with distorted square planar geometry. The infrared spectra of the three compounds revealed that the ligand, BTC anion coordinated in a chelating and / or bridging mode to the metal center. The presence of absorption bands at 1699 cm -1 in 1 and 2, (1681 cm -1 in 3) can be attributed to protonated HBTC for 1-3. Single-crystal X-ray crystallographic studies of compound 3 revealed well-ordered structure with BTC ligand linking the individual chains to form a network structure. On heating Cu(HBTC)(H2O)ˑH2O up to 400 o C, a copper-oxide embedded in carbon matrix was obtained with uniform particles of 10 -100 nm size.