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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.

в: Russian Journal of Physical Chemistry A, № 3, 2015, стр. 429-435.

Результаты исследований: Научные публикации в периодических изданиях › статья

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, № 3, стр. 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 и пр. 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. в: Russian Journal of Physical Chemistry A. 2015 ; № 3. стр. 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