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Tugba Tugsuz A DFT study on the standard electrode potentials of 2-substituted imidazoles International Journal of Quantum Chemistry 113

Version of Record online: 15 MAR 2012 | DOI: 10.1002/qua.24055

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Extensive density functional theory, calculations, with optimization of geometries and estimation of substituent effects, have been performed to investigate the electrode potentials of dimer and protonated cation structures of 2-substituted imidazoles. It has been observed that when the electron donor substituents ([BOND]CH3, [BOND]OH, [BOND]NH2, [BOND]OCH3) are bonded to 2-substituted imidazoles, the standard electrode potentials are shifted to more negative values relative to the electron attractive substituents ([BOND]NO2, [BOND]Cl, [BOND]F, [BOND]Br).

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