TY - JOUR
T1 - Regioselectivity on the cooxidation of 5,6-dihydroxyindole and its 2-carboxy derivative from the quantum chemical calculations
AU - Okuda, Hidekazu
AU - Wakamatsu, Kazumasa
AU - Ito, Shosuke
AU - Sota, Takayuki
PY - 2010/4/26
Y1 - 2010/4/26
N2 - We report the heterodimerization of eumelanin precursors from the quantum chemical calculations using a general-purpose reactivity indicator. 5,6-Dihydroxyindole (DHI), its 2-carboxy derivative (DHICA), and related molecules are under consideration. Molecules participating in the reaction have been identified from the electron transfer probability. The heterodimerization has been demonstrated to be the electron-transfer-controlled reaction. The theoretical prediction is in good agreement with the result of the previous cooxidation of DHI and DHICA.
AB - We report the heterodimerization of eumelanin precursors from the quantum chemical calculations using a general-purpose reactivity indicator. 5,6-Dihydroxyindole (DHI), its 2-carboxy derivative (DHICA), and related molecules are under consideration. Molecules participating in the reaction have been identified from the electron transfer probability. The heterodimerization has been demonstrated to be the electron-transfer-controlled reaction. The theoretical prediction is in good agreement with the result of the previous cooxidation of DHI and DHICA.
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U2 - 10.1016/j.cplett.2010.03.054
DO - 10.1016/j.cplett.2010.03.054
M3 - Article
AN - SCOPUS:77950863853
SN - 0009-2614
VL - 490
SP - 226
EP - 229
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -