Llobet water oxidation catalyst

Sala X, Escriche L, Llobet A. Molecular Ru and Ir complexes capable of acting as water oxidation catalysts. In Wydrzynski TJ, Hillier W, editors. Molecular solar fuels. Cambridge, UK The Royal Society of Chemistry 2012. p. 273-87. 

Borzoglian F, Mola J, Rodriguez M, Romero I, Nenet-Buchholtz J, Fontrodona X, Cramer CJ, Gagliardi L, Llobet A (2009) The Ru—FIbpp water oxidation catalyst. J Am Chem Soc 131 15176-15187... 

Following the work of Meyer, Llobet, and Tanaka, the group of Sun also developed a dinuclear water oxidation catalyst based on ruthenium (Fig. 11). From a structural point of view, this system has three distinct... 

Romain S, Bozoglian F, Sala X, Llobet A. Oxygen—oxygen bond formation by the Ru-Hbpp water oxidation catalyst occurs solely via an intramolecular reaction pathway. J/lm Chem Soc. 2009 131 2768-2769. 

Sala X, Romero I, Rodriguez M, Escriche L, Llobet A. Molecular catalysts that oxidize water to dioxygen. Angew Chem Int Ed. 2009 48 2842-52. 

The water oxidation mechanism was explored in detail by Baik for the Llobet s catalyst. Calculations were carried out with the broken-symmetry DFT approach using the hybrid B3LYP functional. Two different basis sets of double- and triple- quahty, including ECP, were used to optimize the geometries (gas phase) and refine the energies (water continuum). The full... 

Duan L, Bozoglian F, Mandal S, Stewart B, Privalov T, Llobet A, Sun L (2012) A molecular ruthenium catalyst with water-oxidation activity comparable to that of photosystem II. Nat Chem 4 418-423... 

Fig. 15 Connected acid-base (left) and direct-coupling (right) mechanisms in the catalytic oxidation of water by Llobet s catalyst. Key free energies within parenthesis are given in kcal mol .

---