@inproceedings{73ce52ad309e4356b4e57973fdcaf67e,
title = "DFT Study on the pH Dependence of the Reactivity of Ferrate(VI)",
abstract = "Density-functional-theory (DFT) study on methanol oxidation by ferrate (FeO42-) in water is reviewed in this chapter. The oxidizing power of three species, non-protonated, monoprotonated, and diprotonated ferrates was evaluated by using the B3LYP-D method. The oxidizing power increases in the order non-protonated ferrate < monoprotonated ferrate < diprotonated ferrate. The reaction pathway is initiated by C-H bond activation, which is the rate-determining in the overall reaction. Kinetic aspects of the reaction are analyzed from calculated energy profiles and experimentally known pKa values. The pH dependence of this reaction in water is explained well in terms of a multi-oxidant scheme.",
author = "Takashi Kamachi and Mayuko Miyanishi and Kazunari Yoshizawa",
note = "Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",
year = "2016",
doi = "10.1021/bk-2016-1238.ch018",
language = "English",
series = "ACS Symposium Series",
publisher = "American Chemical Society",
pages = "473--487",
editor = "Hyunook Kim and Varma, \{Rajender S.\} and Ruey-an Doong and Ruey-an Doong and Hyunook Kim and Sharma, \{Virender K.\} and Dionysiou, \{Dionysios D.\}",
booktitle = "Ferrites and Ferrates",
address = "United States",
}