Understanding the Inhibition of Mild Steel Corrosion by Dianiline Schiff Bases: a DFT Investigation.

Quantum chemical calculations at DFT/B3LYP level of theory with 6-31G, 6-311G, and 6-311G(d,p) basis sets were done to correlate the inhibition of mild steel corrosion in 1 M H2SO4 by four dianiline Schiff bases namely N,N'-Bis(benzylidene)-4,4'-dianiline (DAA), N,N'-Bis (benzylidene)-4,4'-methylenedianiline (MDAA), N,N' Bis(benzylidene)-4,4'-sulphonyldianiline (SDAA) and N,N'-Bis(benzylidene)-4,4'-oxydianiline (ODAA) with their electronic and structural properties. Quantum chemical parameters such as the EHOMO, ELUMO, energy gap (ΔE), dipole moment (µ), global softness (σ), and global hardness (η) were calculated and discussed to provide valuable explanations for the reactivity and selectivity of the studied inhibitors. The results obtained showed a certain relationship to the experimental inhibition efficiency results earlier reported.

Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, and In Silico Biological Studies.

This research describes the preparation of mixtures of new halogen-substituted phenol derivatives and their effects due to linkages with a fatty amide (pentanamide). The molecules were optimized using DFT, and the vibrational and electronic analysis was done subsequently. The energies of frontier molecular orbitals (FMOs) were used to estimate the global chemical reactivity parameters as we suggest that hydrogen-bonded networks may have contributed to the stability and reactivity of the compound. In addition to the experimental investigation, dielectric parameters were calculated. Fukui functions were analyzed to study the chemical reactivity. To get insight into interactions of σ → π* orbitals, natural bond orbital calculations were done. Additionally, surface analysis of the MEP and Hirshfeld charges were performed at the equivalent DFT levels. The research also indicated that both (interaction region indicator) IRI and (electron delocalize range) EDR would proficiently identify chemical-bonding and weak interaction regions, providing a significant advantage in exploring diverse chemical systems and reactions. This indicated that compounds could diffuse through noncovalent interactions, including intramolecular hydrogen bonding. Dielectric relaxation studies taken at five distinct molar ratios identified significant dielectric properties such as ε', ε″, ε0, and ε∞. The PA with FP, CP, BP, and IP molecules has potential antiviral and antioxidant benefits for carbonic anhydrase, with favorable drug-like features and diverse biological benefits. Pharmacological effects were forecasted using the PASS server, and these molecules exhibited favorable pharmacokinetic properties.

DFT/TDDFT Investigation on the Electronic Structure and Spectroscopic Properties of Cis-Dioxomolybdenum (VI) Complexes.

In this contribution, two mononuclear molybdenum complexes with H2L tridentate (ONO) Schiff base ligand are characterized using computational techniques. Density functional theory (DFT) and its time extension (TD-DFT) calculations are performed to study the electronic structure in ground and excited state and to interpret the electronic absorption spectra in gas and aqueous phases. TDDFT calculations affirm that the LMCT charge transfer dominates for both complexes and a hypochromic effect on absorption properties is observed according to solvent substitution. All theoretical results compare nicely with available experimental data.

Effects of Magnesia Incorporation on Properties of Polystyrene/Magnesia Composites.

In the present study, the effects of magnesia particles on thermal, dynamic mechanical, morphological, and surface properties of polystyrene resin are investigated. In general, the addition of magnesia particles in polystyrene matrix increases the thermal stability, storage modulus, and wettability, on other hand does not affect the molecular mobility. SEM results showed a limited distribution of magnesia particles in the polystyrene matrix at 15 wt.%.

Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: the Power Force of Organometallics in Drug Design.

A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physico-chemical parameters governing the bioactivity of ruthenium-staurosporine complexes 2-4 containing an antitumoral-kinase (TK) pharmacophore sites. The four compounds 1-4 analyzed here were previously screened for their antitumor activity, compounds 2 and 4 are neutral, whereas analogue compound 3 is a monocation with ruthenium(II) centre. The highest anti- antitumor activity was obtained for compounds 3 and 4, which exhibited low IC(50) values (0.45 and 8 nM, respectively), superior to staurosporine derivative (pyridocarbazole ligand 1, 150 · 10(3) nM). The IC(50) of 3 (0.45 nM), represents 20,000 fold increased activity as compared to staurosporine derivative 1. The increase of bioactivity could be attributed to the existence of pi-charge transfer from metal-staurosporine to its (CO(δ)--NH(δ+)) antitumor pharmacophore site.