Kinetics and DFT studies on water oxidation by Ce4+ catalyzed by [Ru(terpy)(bpy)(OH2)]2+

Ayano Kimoto; Kosei Yamauchi; Masaki Yoshida; Shigeyuki Masaoka; Ken Sakai

doi:10.1039/c1cc15109f

Kinetics and DFT studies on water oxidation by Ce4+ catalyzed by [Ru(terpy)(bpy)(OH2)]2+

Chem Commun (Camb). 2012 Jan 7;48(2):239-41. doi: 10.1039/c1cc15109f. Epub 2011 Nov 15.

Authors

Ayano Kimoto¹, Kosei Yamauchi, Masaki Yoshida, Shigeyuki Masaoka, Ken Sakai

Affiliation

¹ Department of Chemistry, Faculty of Science, Kyushu University, Hakozaki 6-10-1, Fukuoka 812-8581, Japan.

PMID: 22085830
DOI: 10.1039/c1cc15109f

Abstract

The Ru(V)==O species and other intermediates in O(2) evolution from water catalyzed by [Ru(terpy)(bpy)(OH(2))](2+) were spectrophotometrically characterized, and the spectral components observed were identified based on the TD-DFT calculations. Moreover, important insights into the rapid paths after the RDS were given by the DFT studies.