A study on synergistic effect of chloride and sulfate ions on copper corrosion by using electrochemical noise in asymmetric cells.

The current study includes a systematic examination of copper corrosion initially in each of NaCl and NaSO solutions separately and then in the mixture solution of Cl and SO ions as aggressive ions. Electrochemical current noise (ECN) signals resulting from asymmetric (Asy) as well as symmetric (Sym) cells have been interpreted using wavelet transform (WT) along with statistical procedures. The signals have been detrended and the decomposition of every signal has been carried out into 8 crystals.

Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation.

The separation mechanism of chiral drugs in high-pressure liquid chromatography is yet ambiguous. Computational chemistry helps to gain insights about chiral drug separations. The interaction between the 13 drug enantiomers and cellulose tris (3, 5-dimethyl phenyl carbamate) (chiral cel OD) as chiral stationary phase in 3 mobile phases was assayed by AutoDock and LAMMPS simulations.

Multichannel Gas-Phase Unimolecular Decomposition of Acetone: Theoretical Kinetic Studies.

The multichannel thermal decomposition of acetone is studied theoretically. The isomerization of acetone molecule to its enol form, 1-propene-2-ol, is of especial interest in this research. Steady-state approximation is applied to the thermally activated species CHCOCH* and CHC(CH)OH*, and by performing some statistical mechanical manipulations, integral expressions for the rate constants for the formation of different products are derived.

Theoretical Studies on the Kinetics of Multi-Channel Gas-Phase Unimolecular Decomposition of Acetaldehyde.

Theoretical kinetic studies are performed on the multichannel thermal decomposition of acetaldehyde. The geometries of the stationary points on the potential energy surface of the reaction are optimized at the MP2(full)/6-311++G(2d,2p) level of theory. More accurate energies are obtained by single point energy calculations at the CCSD(T,full)/augh-cc-pVTZ+2df, CBS-Q and G4 levels of theory.

Theoretical studies on the kinetics of hydrogen abstraction reactions of H and CH3 radicals from CH3OCH3 and some of their H/D isotopologues.

The hydrogen abstraction reactions by H and CH3 radicals from CH3OCH3 and some of their H/D isotopologues are studied by semiclassical transition state theory. Many high-level density functional, ab initio, and combinatory quantum chemical methods, including B3LYP, BB1K, MP2, MP4, CCSD(T), CBS-Q, and G4 methods, are employed to compute the energies and rovibrational properties of the stationary points for the title reactions. Xij vibrational anharmonicity coefficients, used in semiclassical transition state theory, are computed at the B3LYP, BB1K, and MP2 levels of theory.

Theoretical kinetics studies on the reaction of CF₃CF═CF₂ with hydroxyl radical.

The potential energy surface for the reaction of hexafluoropropene with hydroxyl radical is explored by using BB1K density functional method. Single-point energy calculations are performed at CBS-Q level of theory. Semiclassical transition state theory and a modified strong collision/RRKM model are employed to calculate the thermal rate coefficients for the formation of major products as a function of temperature and pressure.

A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound.

A novel tridentate Schiff base dioxo-molybdenum(VI) complex: synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, ¹H NMR and ¹³C NMR spectra.

A new dioxo-molybdenum(VI) complex [MoO(2)(L)(H(2)O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H(2)L) and MoO(2)(acac)(2). The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the UV-visible, FTIR, (1)H NMR and (13)C NMR spectra of the compound.

A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.

The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound.

Quantum chemical and theoretical kinetics study of the O(3P) + CS2 reaction.

The triplet potential energy surface of the O((3)P) + CS(2) reaction is investigated by using various quantum chemical methods including CCSD(T), QCISD(T), CCSD, QCISD, G3B3, MPWB1K, BB1K, MP2, and B3LYP. The thermal rate coefficients for the formation of three major products, CS + SO ((3)Σ(-)), OCS + S ((3)P) and CO + S(2) ((3)Σ(-)(g)) were computed by using transition state and RRKM statistical rate theories over the temperature range of 200-2000 K. The computed k(SO + CS) by using high-level quantum chemical methods is in accordance with the available experimental data.

A new salen base 5-(phenylazo)-N-(2-amino pyridine) salicyliden Schiff base ligand: synthesis, experimental and density functional studies on its crystal structure, FTIR, 1H NMR and 13C NMR spectra.

A novel Schiff base ligand 5-(phenylazo)-N-(2-amino pyridine) salicyliden is prepared through the condensation of 5-(phenylazo) salicylaldehyde and 2-amino pyridine in methanol at room temperature. The orange crystalline precipitate is used for X-ray crystallography and measuring Fourier transform (FTIR), 1H NMR and 13C NMR spectra. Density functional theory (DFT) calculations at the B3LYP, MPWB1K and B3PW91 levels of theory is used to optimize the geometry and calculate the FTIR, 1H NMR and 13C NMR spectra of the compound.