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- W4310274493 endingPage "134662" @default.
- W4310274493 startingPage "134662" @default.
- W4310274493 abstract "Cyclic voltammetry, UV-vis spectroscopy and (TD)DFT/6-311++G(d,p) computations are applied to investigate electronic and steric effects of substitutions in a series of 3,5-disubstituted 4,5-dihydro-1,2,4-oxadiazoles (DHOZs). Compared to the σ-electron-donating/accepting substitutions on the C5-position, the π-electron-donating/accepting substitutions on the C3-position have larger effects on the frontier molecular orbitals energies, and consequently, on their oxidation peak potentials and UV-vis transitions. Furthermore, the σ-/π-electron-donating/accepting effects of substitution are larger for the LUMO energies. The trend of the results of the computational UV-vis spectra are in agreement with that of the experimental data. The frontier molecular orbitals and molecular electrostatic potential (MEP) surfaces of the optimized structures 1, 4 and 11, as representative, shows that the electrochemical oxidation occurs mainly from the heterocyclic ring, especially the N4 atom having lone pair in the sp3 orbital." @default.
- W4310274493 created "2022-11-30" @default.
- W4310274493 creator A5048304515 @default.
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- W4310274493 date "2023-03-01" @default.
- W4310274493 modified "2023-10-18" @default.
- W4310274493 title "Cyclic voltammetric and DFT computational studies of 3,5-disubstituted 4,5-dihydro-1,2,4-oxadiazoles: Steric and electronic effects" @default.
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- W4310274493 doi "https://doi.org/10.1016/j.molstruc.2022.134662" @default.
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