Abstract
A number of compounds related to quinone derivatives is investigated by means of density functional theory in the B3LYP/6-31G(d) mode. Vertical electron affinity E va and/or electron affinity E a for the investigated compounds are known from experiments. The correlation between the calculated energies of π* molecular orbitals with the E va values measured via electron transmission spectroscopy is determined with a coefficient of 0.96. It is established that theoretical values of the adiabatic electron affinity, calculated as the difference between the total energies of a neutral molecule and a radical anion, correlate with E a values determined from electron transfer experiments with a correlation coefficient of 0.996.
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Original Russian Text © L.R. Kalimullina, E.P. Nafikova, N.L. Asfandiarov, Yu.V. Chizhov, G.Sh. Baibulova, E.R. Zhdanov, R.M. Gadiev, 2015, published in Zhurnal Fizicheskoi Khimii, 2015, Vol. 89, No. 3, pp. 426–432.
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Kalimullina, L.R., Nafikova, E.P., Asfandiarov, N.L. et al. Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory. Russ. J. Phys. Chem. 89, 429–435 (2015). https://doi.org/10.1134/S0036024415030152
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DOI: https://doi.org/10.1134/S0036024415030152