Abstract
A series of quinone derivatives with experimentally determined energies of vertical electron capture (E va) and (or) adiabatic electron affinities (E a) are studied by density functional theory on the DFT/B3LYP/6-31G(d) level. The calculated π*-MO energies are linearly correlated with the E va values measured by electron transmission spectroscopy and the E a values known from the electron transfer experiment with a correlation coefficient of 0.997. The adiabatic affinities E a of quinone derivatives can be evaluated with acceptable accuracy by the B3LYP/6-31G(d) method using a scaling procedure with the shift.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 0572–0576, March, 2014.
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Nafikova, E.P., Asfandiarov, N.L., Kalimullina, L.R. et al. Evaluation of electron affinities of quinone derivatives by density functional theory. Russ Chem Bull 63, 572–576 (2014). https://doi.org/10.1007/s11172-014-0475-0
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DOI: https://doi.org/10.1007/s11172-014-0475-0