Experimental Studies on the Effect of Expired Amiodarone Drug (EAD) as a Corrosion Inhibitor on Mild Steel in 1 M HCl.

In the present investigation, the corrosion tendency of mild steel under acidic pH was studied by employing unused expired amiodarone (EAD) drug as a potential corrosion inhibitor by adopting the weight loss measurement method. The corrosion inhibition efficiency (IE) of the formed protective film (EAD) on the steel surface was analyzed using potentiodynamic polarization and AC-impedance spectroscopy studies. The surface morphology of the mild steel before and after corrosion (in 1.0 M HCl) was analyzed via scanning electron microscopy-energy dispersive X-ray spectroscopy (SEM-EDAX), atomic force microscopy (AFM), and thermodynamic studies. The weight loss measurement under different concentrations of EAD indicated that an excellent inhibition was displayed at a concentration of 0.001 M, and the IE was found to depend on both the concentration and molecular structure of EAD. A potentiodynamic polarization study revealed that EAD predominantly acted as a cathode inhibitor, and electrochemical impedance spectroscopy (EIS) confirmed the adsorption of EAD on the surface of mild steel, which obeyed Temkin's adsorption isotherm model. The calculated thermodynamic parameters revealed that adsorption was spontaneous and exothermic.

Experimental and theoretical investigation of p-n alkoxy benzoic acid based liquid crystals - a DFT approach.

In the present study structural effects of alkoxy chain lengths and mesogen properties of hydrogen bonded (nOBASA) complexes (n=5, 6, 7) have been studied by density functional theory (DFT) calculations and Fourier Transform Infrared (FT-IR) spectrum. The B3LYP/6-311G(d,p) level of theory has been adopted for all the computations. The experimental FT-IR (400-4000cm(-1)) spectrum was recorded on the solid phase of the molecule. The intermolecular hydrogen bond formation has been conformed from the optimized geometry. The vibrational assignments, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were calculated. The stability of molecule arising from hyper-conjugative interactions and charge delocalization were analyzed using natural bond orbital (NBO) analysis. The electron density (ED) in the σ(*) and π(*) anti-bonding orbital and second order delocalization energies confirmed the occurrence of intermolecular charge transfer. The energetic behavior of the title compounds in solvent phase is examined using the B3LYP/6-311G(d,p) method by applying the Onsager and polarizable continuum model. The molecular electrostatic potential (MEP) surface was generated over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. The charge distribution of the mesogen molecules has been calculated. The reliability of the methods used has been assessed by comparing the theoretical results obtained from the experimental findings. Moreover, the mesomorphic behavior and the nematic phase stabilities for each molecule have been predicted using calculated local charge distribution. The simulated FT-IR spectrum of 5OBASA was agreed with experimentally observed spectrum.