Göttle AJ1, Alary F1, Boggio-Pasqua M1, Dixon IM1, Heully JL1, Bahreman A2, Askes SH2, Bonnet S2.
Inorg Chem. 2016 May 2;55(9):4448-56. doi: 10.1021/acs.inorgchem.6b00268. Epub 2016 Apr 7.A mechanistic study of the photocleavage of the methylthioethanol ligand (Hmte) in the series of ruthenium complexes [Ru(tpy)(N-N)(Hmte)](2+) (tpy = 2,2':6',2″-terpyridine, N-N = bpy (2,2'-bipyridine), biq (2,2'-biquinoline), dcbpy (6,6'-dichloro-2,2'-bipyridine), dmbpy (6,6'-dimethyl-2,2'-bipyridine)) was performed using density functional theory. These studies reveal the decisive role of two quasi-degenerate triplet metal-centered states, denoted (3)MChexa and (3)MCpenta, on the lowest triplet potential energy surface. Read More