Abstract:Experimental and theoretical study was employed to study the adsorption of the diuretic drug, trichlormethiazide (TCM) molecule on AuNPs (TCMA). The stereoelectronic properties of the molecular structure of most stable conformers of TCM and TCMA were studied using DFT/B3LYP‐6‐311++G (d, p) together with LANL2DZ methodology. The Fourier transform Raman and Infrared spectra of TCM were recorded and analyzed. Quantum chemical calculations of TCM and TCMA molecules were used to evaluate the stability of the molecu… Show more
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