: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Papaya leaves extract as a novel eco-friendly corrosion inhibitor for Cu in H2SO4 medium

Computational, MD simulation, SEM/EDX and experimental studies for understanding adsorption of benzimidazole derivatives as corrosion inhibitors in 1.0 M HCl solution

Novel surfactants as green corrosion inhibitors for mild steel in 15% HCl: Experimental and theoretical studies

Driven by the increasingly overwhelming environmental issues caused by the widespread application of traditional toxic corrosion inhibitors, eco-friendly inhibitors have attracted strong attention over the past decades Green inhibitors are produced from cheap and renewable sources and simultaneously offer high inhibition efficiency and low or even zero environmental impact Herewith, we review recent advances in the field and introduce state-of-the-art methods to validate the inhibitory effects on steel corrosion Advanced techniques such as weight loss, electrochemical impedance, and potentiodynamic polarization techniques provide ample evidence that green inhibitors are very effective in retarding steel corrosion We critically examine the mechanisms of corrosion inhibition and relate to the available experimental data The abundance of π-electrons of multiple bonds and heteroatoms in the form of polar functional groups leads to the active adsorption of the inhibitor’s molecules on the steel surface This article further discusses the adsorption and inhibition mechanisms and the efficiencies of various groups (organic and inorganic) of green corrosion inhibitors for steels in aggressive acid environments, in particular, hydrochloric (HCl) and sulfuric (H2SO4) acids The future prospects in this multidisciplinary field are formulated and associated with the global challenges of clean energy and manufacturing

Green inhibitors for steel corrosion in acidic environment: state of art

4-aminoazobenzene modified natural glucomannan as a green eco-friendly inhibitor for the mild steel in 0.5 M HCl solution

Enhanced corrosion protection property of Li-Al layered double hydroxides (LDHs) film modified by 2-guanidinosuccinic acid with excellent self-repairing and self-antibacterial properties

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4-aminoazobenzene modified natural glucomannan as a green eco-friendly inhibitor for the mild steel in 0.5 M HCl solution

Enhanced corrosion protection property of Li-Al layered double hydroxides (LDHs) film modified by 2-guanidinosuccinic acid with excellent self-repairing and self-antibacterial properties