Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds
The DFT approach was used to do quantum chemical calculations of amino acids energy,
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …
geometrical shape, and optoelectronic properties. The investigation of the optoelectronic …
[HTML][HTML] Experimental, DFT and theoretical corrosion study for 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-dimethyl-2H-chromen-2-one
Abstract In this work, 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazole-3-yl) thio) methyl)-7, 8-
dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4 …
dimethyl-2H-chromen-2-one was synthesized by acetone-mediated condensation of 4 …
N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine: Synthesis, characterization, DFT, and theoretical corrosion study
In this work, a new compound, N, N-Bis (2, 4-dihydroxy benzaldehyde) benzidine (III), was
synthesized by utilizing acetic acid-mediated condensation of two reactants, benzidine (I) …
synthesized by utilizing acetic acid-mediated condensation of two reactants, benzidine (I) …
Insight into corrosion inhibition efficiency of imidazole-based molecules: a quantum chemical study
Quantum chemical calculations utilizing DFT at 6-311++ G (d, p) basis set in gaseous and
aqueous phases for protonated and non-protonated species were conducted. To evaluate …
aqueous phases for protonated and non-protonated species were conducted. To evaluate …
Characterization and inhibitor activity of two newly synthesized thiazole
Abstract Two noel derivatives of (4-(3-methyl-3-(5, 6, 7, 8-tetrahydronaphthalen-2 yl)
cyclobutyl) thiazol-2-yl) glycine and of 2-chloro-N-(4-(3-methyl-3-(5, 6, 7, 8 …
cyclobutyl) thiazol-2-yl) glycine and of 2-chloro-N-(4-(3-methyl-3-(5, 6, 7, 8 …
Quantum chemical study of some basic organic compounds as the corrosion inhibitors
The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3),
Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7) …
Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7) …
[PDF][PDF] Spectroscopic properties of Vitamin C: A theoretical work
Vitamin C is an important human micronutrient. It has many vital biological functions in
human health. In this research paper, the molecule of vitamin C was optimized and energy …
human health. In this research paper, the molecule of vitamin C was optimized and energy …
Computational and spectroscopy study of melatonin
Abstract Hartree-Fock (HF) and Density Functional Theory (DFT) play an important role in
computational quantum theory especially in physical chemistry. Melatonin is a hormone …
computational quantum theory especially in physical chemistry. Melatonin is a hormone …
[PDF][PDF] Synthesis, molecular characterization, biological and computational studies of new molecule contain 1, 2, 4-triazole, and coumarin bearing 6, 8-dimethyl
Synthesis 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio) methyl)-6, 8-
dimethylcoumarin and spectral analysis is carried out using the FT-IR and NMR with the …
dimethylcoumarin and spectral analysis is carried out using the FT-IR and NMR with the …
Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio) ethan-1-one
(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1, 2, 4-triazol-3-yl) thio)-
ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5 …
ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5 …