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

• DOI: 10.1039/c1cc15109f
• Publication Date: 2011-11-16T10:48:51Z
• Authors: Ayano Kimoto; Kosei Yamauchi; Masaki Yoshida; Shigeyuki Masaoka; Ken Sakai
• Keywords: 01 natural sciences; 0104 chemical sciences

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.