@article{oai:repo.qst.go.jp:00080361,
 author = {Nakanishi, Ikuo and Ohkubo, Kei and Shoji, Yoshimi and Fujitaka, Yuya and Shimoda, Kei and Ken-ichiro, Matsumoto and Fukuhara, Kiyoshi and Hamada, Hiroki and Nakanishi, Ikuo and Ohkubo, Kei and Shoji, Yoshimi and Matsumoto, Kenichiro},
 issue = {7},
 journal = {Free Radical Research},
 month = {Aug},
 note = {The relationship between radical-scavenging rate constant (k) in an aprotic medium and thermodynamic parameters calculated by density functional theory (DFT) was investigated for 7 flavonols, which are myricetin (Myr), quercetin (Que), morin (More), kaempferol (Kae), 2'-methylquercetin (2'-MeQue), 5'-methylquercetin (5'-MeQue), and 2',5'-dimethylquercetin (Me(2)Que).  The k values were determined for the reaction between the flavonols and galvinoxyl radical used as a reactivity model of reactive oxygen species in deaerated acetonitrile at 298 K.  The energy difference values (D(HT), HT: hydrogen transfer) between the flavonoid and the corresponding radicals, which equal to the relative O-H bond dissociation energies of the OH groups in the flavonols and ionization potentials (IP) were calculated by DFT at the B3LYP/6-31++G(d) level with C-PCM salvation model parameterized for acetonitrile.  Among the 7 flavonols used in this study, calculated IP values of 4 flavonols exhibited a linear correlation with log k, suggesting that the radical-scavenging reaction of these flavonols may proceed via an electron transfer as the rate determining step.},
 pages = {535--539},
 title = {Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory},
 volume = {54},
 year = {2020}
}