[Published online Journal of Computer Chemistry, Japan Vol.18, 257-258, by J-STAGE]
<Title:> Conversion Reaction of Polyoxometalates from Anderson Structure to Keggin Structure
<Author(s):> Teruyoshi YAMAKAWA, Kazuo EDA, Toshiyuki OSAKAI, Takahito NAKAJIMA
<Corresponding author E-Mill:> 181s225s(at)stu.kobe-u.ac.jp
<Abstract:> Aiming at developing synthetic methods of new Keggin-type polyoxometalates (POMs) that can mediate proton-conjugated multi-electron transfer reactions useful for efficient regeneration of fuels, we have investigated the reaction routes from Anderson-type POMs to Keggin-type POMs. The POM systems with various kinds of heteroatoms as their central cations were calculated using the Nudged Elastic Band (NEB) method as well as the first-principles electronic structure method. The effects of the heteroatoms on the reaction routes have been discussed.
<Keywords:> Polyoxometalates, Polyoxotungstates, NEB
<URL:> https://www.jstage.jst.go.jp/article/jccj/18/5/18_2019-0039/_article/-char/ja/
