Abstract: Two newly thiazole (1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(4-nitrophenyl)thiourea and 1-(4-methoxyphenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared (FT-IR) spectroscopy Nuclear Magnetic Resonance (NMR). Theoretical vibration calculated Gaussian 09W software, corrosion in...

In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime for both experimental computational was reported. The solid-state FT-IR spectrum observed in the range 4000–400 cm-1 CDCl3 solvents were used 1H 13C NMR analysis. molecular geometry calculated using Density Functional Theory (DFT/B3LYP) method ground state with 6-31G(d, p...

The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3), Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7), Benzaldehyde (C8), Naphthalene (C9), and Anthracene (C10) were investigated using quantum mechanical methods. energy the highest occupied molecular orbital (EHOMO), lowest (ELUMO), bandgap (E = ELUMO - EHOMO), dipole moment (μ)...

BACKGROUND The acid corrosion inhibition process of mild steel in 1 M HCl by 4-[(2-amino-1, 3, 4-thiadiazol-5-yl)methoxy]coumarin (ATC), has been investigated using weight loss technique and scanning electron microscopy (SEM). ATC was synthesized, and its chemical structure was elucidated and confirmed using spectroscopic techniques (infrared and nuclear magnetic resonance spectroscopy). FIND...

Mixing is an important method to improve the performance of surfactants due to their synergistic effect. The changes in bonding interaction and adsorption structure of IM and OP molecules before and after co-adsorbed on Fe(001) surface is calculated by DFTB+ method. It is found that mixture enable the inhibitor molecules with higher EHOMO donate more electrons while the inhibitor molecules with...

In this paper a correlation between performance of corrosion inhibitors and quantum chemical, thermodynamic parameters has been made. The Quantum chemical calculations were done using semi-empirical method (PM3). The Inhibition efficiency (IE) is predicted for some Nitrogen Sulfur compounds. The electronic parameters entering our model are the energy of the highest occupied molecular orbital EH...

In the present investigation, corrosion inhibition potency of five pyridine derivatives was computationally simulated and investigated by utilizing Density Functional Theory (DFT) technique using a basis set B3LYP/6-31++G (d,p). The predicted capacity shown to improve in order 6-(trifluoromethyl) nicotinic acid > 4-(trifluoromethyl) N-methyl-4-chloropyridine-2-carboxamide 2-chloro-6-trifluor...

The study examined corrosion inhibition of corrosion inhibition of 5-methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxaldehyde on mild steel in acidic medium using weight loss and Density Functional Theory (DFT) methods. DFT calculations were carried out at B3LYP/6-31+G** level of theory in aqueous medium on the molecular structures to describe electronic parameters. The values of ther...

The reductive metabolism of a series of 3-(indol-1-yl)-1,2-benzisoxazoles was examined in vitro using rat liver microsomes. 3-(Indol-1-yl)-1,2-benzisoxazole was reduced to the corresponding amidine (resulting from N-O bond cleavage) under anaerobic conditions. The reaction required viable microsomes and NADPH and was inhibited by carbon monoxide, air, and ketoconazole, suggesting the involvemen...

PUSH-PULL MOLECULES: MODELS AND POLYMER BUILDING BLOCKS FOR ORGANIC PHOTOVOLTAIC APPLICATIONS FEBRUARY 2014 RAYMOND DEVAUGHN, B.S., UNIVERSITY OF THE DISTRICT OF COLUMBIA M.S., UNIVERSITY OF MASSACHUSETTS AMHERST Directed by: Professor Paul M. Lahti Several fluorenone alkynyl based oligo conjugated molecules were synthesized and characterized. Most compounds exhibited UV---Vis absorption onset ...