Evaluation of electron affinities of quinone derivatives by density functional theory

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 v...

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Bibliographic Details
Published inRussian chemical bulletin Vol. 63; no. 3; pp. 572 - 576
Main Authors Nafikova, E. P., Asfandiarov, N. L., Kalimullina, L. R., El’kin, Yu. N.
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.03.2014
Subjects
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Inorganic Chemistry
Organic Chemistry
density functional theory (DFT)
B3LYP functional
electron affinity
electron transmission spectroscopy
quinone derivatives
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Summary: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.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-014-0475-0