Effect of ultrasonic irradiation power on sonochemical synthesis of gold nanoparticles

In this work, optimized size distribution and optical properties in the colloidal synthesis of gold nanoparticles (GNPs) were obtained using a proposed ultrasonic irradiation assisted Turkevich-Frens method. The effect of three nominal ultrasound (20 kHz) irradiation powers: 60, 150, and 210 W have been analyzed as size and shape control parameters. The GNPs colloidal solutions were obtained from chloroauric acid (HAuCl4) and trisodium citrate (C6H5Na3O7·2H2O) under continuous irradiation for 1 h without any additional heat or stirring. The surface plasmon resonance (SPR) was monitored in the UV–Vis spectra every 10 min to found the optimal time for localized SPR wavelength (λLSPR), and the 210 sample procedure has reduced the λLSPR localization at 20 min, while 150 and 60 samples have showed λLSPR at 60 min. The nucleation and growth of GNPs showed changes in shape and size distribution associated with physical (cavitation, temperature) and chemical (radical generation, pH) conditions in the aqueous solution. The results showed quasi-spherical GNPs as pentakis dodecahedron (λLSPR = 560 nm), triakis icosahedron (λLSPR = 535 nm), and tetrakis hexahedron (λLSPR = 525 nm) in a size range from 12 to 16 nm. Chemical effects of ultrasound irradiation were suggested in the disproportionation process, electrons of AuCl2− are rapidly exchanged through the gold surface. After AuCl4− and Cl− were desorbed, a tetrachloroaurate complex was recycled for the two-electron reduction by citrate, aurophilic interaction between complexes AuCl2−, electrons exchange, and gold seeds, the deposition of new gold atoms on the surface promoting the growth of GNPs. These mechanisms are enhanced by the effects of ultrasound, such as cavitation and transmitted energy into the solution. These results show that the plasmonic response from the reported GNPs can be tuned using a simple methodology with minimum infrastructure requirements. Moreover, the production method could be easily scalable to meet industrial manufacturing needs.Authors would like to acknowledge Rodrigo Fernandez Pacheco from Laboratorio de Microscopias Avanzadas (LMA) of INA for the facilities in TEM observations, the use of Servicio General de Apoyo a la Investigación-SAI, Universidad de Zaragoza. J.A. Fuentes-García thanks the Mexican council of science and technology (CONACyT) for financial support through a postdoctoral fellowship #711124.Peer reviewe

QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates

Compounds containing carbamate moieties and their derivatives can generate serious public health threats and environmental problems due their high potential toxicity. In this study, a quantitative structure–toxicity relationship (QSTR) model has been developed by using one hundred seventy-eight carbamate derivatives whose toxicities in rats (oral administration) have been evaluated. The QSRT model was rigorously validated by using either tested or untested compounds falling within the applicability domain of the model. A structure-based evaluation by docking from a series of carbamates with acetylcholinesterase (AChE) was carried out. The toxicity of carbamates was predicted using physicochemical, structural, and quantum molecular descriptors employing a DFT approach. A statistical treatment was developed; the QSRT model showed a determination coefficient (R2) and a leave-one-out coefficient (Q2LOO) of 0.6584 and 0.6289, respectively