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Probing the chemical space of luminescent organic materials built on novel cores is highly imperative for its potential to expand the horizons of advanced functional materials. Small organic fluorophores possessing therapeutic traits can contribute to theranostics. We coupled computational and classical synthetic chemistry strategies for the rational design of 5-(hetero-2-yl)-1,3-thiazoles as color-tunable fluorophore core. With the aid of DFT and TD-DFT, we prove that the multi-heterocyclic system is built on a thiazole-het core with three inherent tunable sites on thiazole (C2, C4, and C5) capable of accommodating a panoply of substituents as a multifunctional molecular materials' platform. This de novo design offered unprecedented freedom to control strength and direction of charge transfer by varying donor-acceptor fragments. A 30-member fluorophore library built on thiazole-thiophene/furan core was accomplished using commercial reagents by a simple [4 + 1] synthesis. Structure-photophysical property studies revealed large Stokes shift, positive solvatochromism, acidochromism, and color tunability in different solvents and were rationalized using computational calculations. In vitro studies indicated 1a to be active against HL-60 cell lines, suggesting the possibility of expanding the core for theranostics. The lower values of computed hole reorganization energies indicated their potential as hole transporting materials in optoelectronics and widen the scope of these molecules as advanced functional materials.

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The prospective application of sulphurised activated carbon (SAC) as an ecofriendly and cost-effective adsorbent for Zinc(II) removal from aqueous phase is evaluated, with an emphasis on kinetic and isotherm aspects. SAC was prepared from sugarcane bagasse pith obtained from local juice shops in Sree Bhadrakali Devi Temple located at Ooruttukala, Neyyattinkara, Trivandrum, India during annual festive seasons. Activated carbon modified with sulphur containing ligands was opted as the adsorbent to leverage on the affinity of Zn(II) for sulphur. We report batch-adsorption experiments for parameter optimisations aiming at maximum removal of Zn(II) from liquid-phase using SAC. Adsorption of Zn(II) onto SAC was maximum at pH 6.5. For initial concentrations of 25 and 100mgL(-1), maximum of 12.3mgg(-1) (98.2%) and 23.7mgg(-1) (94.8%) of Zn(II) was adsorbed onto SAC at pH 6.5. Kinetic and equilibrium data were best described by pseudo-second-order and Langmuir models, respectively. A maximum adsorption capacity of 147mgg(-1) was obtained for the adsorption of Zn(II) onto SAC from aqueous solutions. The reusability of the spent adsorbent was also determined.

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Bioavailability of Nickel in the form of hydrated Nickel(II) attributes to its toxicological effects and hence its removal from aqueous solution is of great concern. Adsorption is used as an efficient technique for the removal of Nickel(II), hereafter Ni(II), from water and wastewaters. Activated carbon obtained from sugarcane bagasse pith (SBP-AC), a waste biomass collected from juice shops in Sarkara Devi Temple, Chirayinkeezhu, Trivandrum, India during annual festival, is used as adsorbent in the study. The process of adsorption is highly dependent on solution pH, and maximum removal occurs in the pH range of 4.0-8.0. Moreover, the amount of Ni(II) adsorbed onto SBP-AC increased with the time increase and reached equilibrium at 4h. Adsorption kinetic and equilibrium data were analyzed for determining the best fit kinetic and isotherm models. The overall study reveals the potential value of steam pyrolysed SBP-AC as a possible commercial adsorbent in wastewater treatment strategies.

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The removal of Pb(II) and Pb(II)-citric acid (Pb(II)-CA) from aqueous solutions by sawdust activated carbon (SDAC) was investigated. The higher adsorptive removal of Pb(II) from aqueous solutions containing Pb(II)-CA than Pb(II) only was observed due to the presence of CA in the former system. The mechanism of adsorption process was studied by conducting pH as well as kinetic studies. Batch adsorption experiments were conducted to study the effect of adsorbent dose, initial concentration and temperature for the removal of Pb(II) from Pb(II) only and Pb(II)-CA aqueous systems. The adsorption was maximum for the initial pH in the range of 6.5-8.0 and 2.0-5.0 for Pb(II) and Pb(II)-CA, respectively. The solution pH, zero point charge (pH(zpc)) and species distribution of Pb(II) and Pb(II)-CA were found to play an important role in the adsorption of Pb(II) and Pb(II)-CA onto SDAC from water and wastewaters. SDAC exhibited very high adsorption potential for Pb(II) ions in presence of CA than when Pb(II) ions alone were present. The kinetic and equilibrium adsorption data were well modeled using pseudo-first-order kinetics and Langmuir isotherm model, respectively.

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