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Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory. / Kalimullina, L.R.; Nafikova, E.P.; Asfandiarov, N.L.; Chizhov, Y.V.; Baibulova, G.S.; Zhdanov, E.R.; Gadiev, R.M.

In: Russian Journal of Physical Chemistry A, No. 3, 2015, p. 429-435.

Research output: Contribution to journal › Article

Harvard

Kalimullina, LR, Nafikova, EP, Asfandiarov, NL, Chizhov, YV, Baibulova, GS, Zhdanov, ER & Gadiev, RM 2015, 'Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory', Russian Journal of Physical Chemistry A, no. 3, pp. 429-435. https://doi.org/10.1134/S0036024415030152

APA

Kalimullina, L. R., Nafikova, E. P., Asfandiarov, N. L., Chizhov, Y. V., Baibulova, G. S., Zhdanov, E. R., & Gadiev, R. M. (2015). Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory. Russian Journal of Physical Chemistry A, (3), 429-435. https://doi.org/10.1134/S0036024415030152

Vancouver

Kalimullina LR, Nafikova EP, Asfandiarov NL, Chizhov YV, Baibulova GS, Zhdanov ER et al. Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory. Russian Journal of Physical Chemistry A. 2015;(3):429-435. https://doi.org/10.1134/S0036024415030152

Author

Kalimullina, L.R. ; Nafikova, E.P. ; Asfandiarov, N.L. ; Chizhov, Y.V. ; Baibulova, G.S. ; Zhdanov, E.R. ; Gadiev, R.M. / Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory. In: Russian Journal of Physical Chemistry A. 2015 ; No. 3. pp. 429-435.

BibTeX

@article{dcb556f1236547148ee8dd10a8c85799,
title = "Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory",
abstract = "{\textcopyright} 2015 Pleiades Publishing, Ltd.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 πmolecular 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.",
author = "L.R. Kalimullina and E.P. Nafikova and N.L. Asfandiarov and Y.V. Chizhov and G.S. Baibulova and E.R. Zhdanov and R.M. Gadiev",
year = "2015",
doi = "10.1134/S0036024415030152",
language = "English",
pages = "429--435",
journal = "Russian Journal of Physical Chemistry A",
issn = "0036-0244",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "3",

}

RIS

TY - JOUR

T1 - Theoretical estimation of the electron affinity for quinone derivatives by means of density functional theory

AU - Kalimullina, L.R.

AU - Nafikova, E.P.

AU - Asfandiarov, N.L.

AU - Chizhov, Y.V.

AU - Baibulova, G.S.

AU - Zhdanov, E.R.

AU - Gadiev, R.M.

PY - 2015

Y1 - 2015

N2 - © 2015 Pleiades Publishing, Ltd.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 πmolecular 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.

AB - © 2015 Pleiades Publishing, Ltd.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 πmolecular 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.

U2 - 10.1134/S0036024415030152

DO - 10.1134/S0036024415030152

M3 - Article

SP - 429

EP - 435

JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

SN - 0036-0244

IS - 3

ER -

ID: 4015106