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

被引：0
作者：
L. R. Kalimullina
E. P. Nafikova
N. L. Asfandiarov
Yu. V. Chizhov
G. Sh. Baibulova
E. R. Zhdanov
R. M. Gadiev
机构：
[1] Akmulla Bashkir State Pedagogical University,Institute of Physics of Molecules and Crystals, Ufa Research Center
[2] Russian Academy of Sciences,undefined
[3] St. Petersburg State University,undefined
来源：
Russian Journal of Physical Chemistry A | 2015年 / 89卷
关键词：
quinones; electron affinity; density functional theory;
D O I：
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学科分类号：
摘要：
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 Eva and/or electron affinity Ea for the investigated compounds are known from experiments. The correlation between the calculated energies of π* molecular orbitals with the Eva 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 Ea values determined from electron transfer experiments with a correlation coefficient of 0.996.
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页码：429 / 435
页数：6
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