A novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. The structures of [Co(pydc)(Phen)(H2O)](pydcH2).4H2O receptors, and their complexes were optimized using DFT method at the B3LYP/3-21G** level. The highest occupied molecular o...

The inhibition of the corrosion of N80 steel in 3.5 wt. % NaCl solution saturated with CO2 by four porphyrins, namely 5,10,15,20-tetrakis(4-hydroxyphenyl)-21H,23H-porphyrin (HPTB), 5,10,15,20-tetra(4-pyridyl)-21H,23H-porphyrin (T4PP), 4,4',4″,4‴-(porphyrin-5,10,15,20-tetrayl)tetrakis(benzoic acid) (THP) and 5,10,15,20-tetraphenyl-21H,23H-porphyrin (TPP) was studied using electrochemical impedan...

Cashew nut testa tannin [CASTAN] has been found to inhibit the corrosion of aluminium in hydrochloric acid solutions using gravimetric, thermometric and UV/visible spectrophotometric techniques. CASTAN inhibition was by adsorption on aluminium following Temkin isotherm in 0.1 M HCl and Langmuir isotherm in 0.5 M and 2.0 M HCl at 303 Kelvin. Physical adsorption on aluminium has been proposed in ...

Investigation of the degradation kinetics of perfluorooctanoic acid (PFOA) has been carried out to calculate rate constants of the main elementary reactions using the multichannel Rice-Ramsperger-Kassel-Marcus theory and canonical variational transition state theory with small-curvature tunneling correction over a temperature range of 200~500 K. The Arrhenius equations of rate constants of elem...

The no-observed-effect concentrations (NOEC) and EC(10) values for 108 organic compounds were estimated, using multiple endpoints (i.e., biopopulation, growth rate, and dissolved oxygen production), from previous data obtained by a closed-system algal toxicity test (test alga: Pseudokirchneriella subcapitata). These low-toxic-effect concentrations are valuable to risk assessment of chemicals an...

Fullerene-free organic chromophores have drawn considerable attention as successful photonic devices for solar cells. So, a series of novel non-fullerene-based donor molecules (HBTD2–HBTD9) were fabricated via structural modification the terminal acceptor groups from HBTR1. In order to achieve photovoltaic, photophysical, and electronic behavior fore-said compounds, density functional theory/ti...

The ground state geometrical energy, dipole moment, polarizability and first static hyperpolarizability of para-nitroaniline (PNA), 2-methyl-4-nitroaniline (MNA), N-methyl-4-nitroaniline (HMNA), N-methyl-2-methyl-4-nitroaniline (HMMNA), 4nitrodimethylaniline (NDMA) and N-(4-nitrophenyl)-N-methylaminoacetonitrile (NPAN) has been investigated by density functional theory (DFT) using B3LYP/6-311G*...

The activity of 12 human and guinea pig histamine H1-receptor agonists are investigated computationally. The mapped electrostatic potentials on the molecular surfaces of each of the structures are analyzed at HF/3-21G level of theory to identify any common features that possibly relate to their subsequent agonistic activities. Statistically derived quantities including potential’s minima VS,min...

This paper addresses the prediction of adsorption behavior as well inhibition capacity non-toxic sulfonamide-based molecules, also called sulfa drugs, on surface mild steel. The study electronic structure was investigated through quantum chemical calculations using density functional theory method (DFT) and direct interaction inhibitors with iron (Fe) metal predicted multiple probability Monte ...

a novel pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [co(no3)2].6h2o has been obtained by the reaction of pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. the structures of [co(pydc)(phen)(h2o)](pydch2).4h2o receptors, and their complexes were optimized using dft method at the b3lyp/3-21g** level. the highest occupied molecular o...