[Published online Journal of Computer Chemistry, Japan Vol.21, 85-86, by J-STAGE]
<Title:> Keggin型ポリオキソタングステートの合成経路に関する研究
<Author(s):> 石上 快, 大堺 利行, 中嶋 隆人, 枝 和男
<Corresponding author E-Mill:> 212s203s(at)stu.kobe-u.ac.jp
<Abstract:> Synthetic pathways of Keggin-type polyoxotungstates (POTs), which are expected to catalyze multi-electron transfer reactions, were investigated by first-principles calculations. The reaction pathways for the formation of new Keggin-type POTs from existing ones via ion exchange were explored by the Nudged Elastic Band (NEB) method, and the effects of the kind of heteroatom and the relative permittivity of the solvent were discussed.
<Keywords:> Keggin, Polyoxometalates, Polyoxotungstates, First-principles calculations, NEB method
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0011/_article/-char/ja/
<Title:> Keggin型ポリオキソタングステートの合成経路に関する研究
<Author(s):> 石上 快, 大堺 利行, 中嶋 隆人, 枝 和男
<Corresponding author E-Mill:> 212s203s(at)stu.kobe-u.ac.jp
<Abstract:> Synthetic pathways of Keggin-type polyoxotungstates (POTs), which are expected to catalyze multi-electron transfer reactions, were investigated by first-principles calculations. The reaction pathways for the formation of new Keggin-type POTs from existing ones via ion exchange were explored by the Nudged Elastic Band (NEB) method, and the effects of the kind of heteroatom and the relative permittivity of the solvent were discussed.
<Keywords:> Keggin, Polyoxometalates, Polyoxotungstates, First-principles calculations, NEB method
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0011/_article/-char/ja/
