[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 …
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) …
Synthesis, characterization and computational study of Thiourea-based dihydropyrimidine derivatives: a Focus on Adsorption and Reactivity
The compounds in the title are derivatives of thiourea, specifically 4-(4-(dimethylamino)
phenyl)-6-phenyl-3, 4-dihydropyrimidine-2 (1H)-thione (4a), and 4-(4-(dimethylamino) …
phenyl)-6-phenyl-3, 4-dihydropyrimidine-2 (1H)-thione (4a), and 4-(4-(dimethylamino) …
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 …
1H-pyrrole, furan, and thiophene molecule corrosion inhibitor behaviors
The corrosion inhibitor behaviors of the molecules 1H-Pyrrole, Furan, and Thiophene were
examined using the computational quantum method. The density functional theory (DFT) …
examined using the computational quantum method. The density functional theory (DFT) …
Composition and Properties of Aspirin Through DFT Analysis
Computing research on aspirin has produced considerable knowledge of its molecular
structure and actions. It has revealed its chemical characteristics and connections with other …
structure and actions. It has revealed its chemical characteristics and connections with other …
Theoretical analysis of the reactivity of carmustine and lomustine drugs
Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that
serve as classic alkylating agents in the body. Carmustine is given intravenously, while …
serve as classic alkylating agents in the body. Carmustine is given intravenously, while …
The Role of the Various Solvent Polarities on Piperine Reactivity and Stability
Piperine is a natural cytotoxic agent aware of various therapeutic acts. The aim of this study
is to look into the effects of solvent polarity on solvent-free energy, dipole moment …
is to look into the effects of solvent polarity on solvent-free energy, dipole moment …
Synthesis, characterization and theoretical anti-corrosion study for substitute thiazole contained cyclobutane ring
This study was synthesized: 1-(4-(3-methyl-3-phenylcyclobutyl) thiazol-2-yl)-3-
phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-phenylcyclobutyl) thiazol-2-yl) …
phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-phenylcyclobutyl) thiazol-2-yl) …
DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12, 12-dimethyl-7-phenyl-7, 12-dihydrobenzo [a] acridine-3-carbonitrile …
PFB Nyandou, P Noudem, CDD Mveme… - Chinese Journal of …, 2024 - Elsevier
In this study, we investigate the structural, vibrational, electronic, optical, transport, and
thermodynamic properties of pure BACN using density functional theory (DFT). The B3LYP …
thermodynamic properties of pure BACN using density functional theory (DFT). The B3LYP …