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- W2388780218 abstract "1-Substituted-2-hydroxyaminobenzimidazoles with high toxicity are unstable intermediates potentially produced during the oxidation metabolism of 1-substituted-2-aminobenzimidazoles.The quantum chemical calculation of density functional theory(DFT) has been performed to investigate the electronic structure and properties of eight kinds of 1-substituted-2-hydroxyaminobenzimidazole derivatives.It follows that the substituted groups have significant effects on the C-N bond length and the charge on N atoms of the imidazole ring.In addition,the substituted groups are responsible for the obvious variation of dipole moment,vertical ionization potential,vertical electron affinity,chemical potential,electronegativity,and electronphilicity,which are related to the toxicity of the derivatives.The calculated absorption and excitation spectra indicate that the increase values of vertical transition energy,the decrease of the oscillator strength and the blue shift of the maximum absorption wavelength are observed in the substituted derivatives.The results from the quantum chemical calculation present important information for the experimental investigations on the oxidation metabolism and toxic mechanism of 1-substituted-2-aminobenzimidazole derivatives." @default.
- W2388780218 created "2016-06-24" @default.
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- W2388780218 date "2011-01-01" @default.
- W2388780218 modified "2023-09-25" @default.
- W2388780218 title "Density functional theory study on 1-substituted-2-hydroxyaminobenzimidazole derivatives" @default.
- W2388780218 hasPublicationYear "2011" @default.
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