Studies on Catecholamine Biosynthesis.IV. Inhibition of Dopamine β-Hydroxylase by Thiourea Derivatives
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چکیده
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Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
In this paper, quantum chemical parameters at density functional theory (DFT) B3LYP/6-31G** (d,p) level of theory were calculated for three organic corrosion inhibitors [N-benzoyl-N-(p-aminophenyl) thiourea, N-benzoyl-N-(thiazole) thiourea and N-acetyl-N-(dibenzyl) thiourea. The calculated molecular descriptors such as the HOMO, LUMO, dipole moment, chemical potential (μ), chemical hardness (ղ)...
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ژورنال
عنوان ژورنال: YAKUGAKU ZASSHI
سال: 1975
ISSN: 0031-6903,1347-5231
DOI: 10.1248/yakushi1947.95.4_373