An accurate prediction of oxidation potential for a series of phenylthiophene derivatives
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DOI: 10.1016/j.comptc.2021.113173
Abstract: Abstract The high-level composite G4 method is used to calculate the gas phase standard molar enthalpies of formation (ΔHf,298) for a series of 3-(para-X-phenyl)thiophenes (PTs), in which X is referred to as the -CH3, -OCH3,… read more here.
Keywords: eox values; accurate prediction; oxidation potential; prediction oxidation ... See more keywords