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Ligand Selection in Ru II Complexes for Direct One‐Electron Photooxidation of Guanine: A Combined Computational and Experimental Study
Author(s) -
BoggioPasqua Martial,
Vicendo Patricia,
Oubal Mohamed,
Alary Fabienne,
Heully JeanLouis
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200802520
Subject(s) - guanine , chemistry , ligand (biochemistry) , electron paramagnetic resonance , ruthenium , spectral line , crystallography , photochemistry , electron , computational chemistry , catalysis , nuclear magnetic resonance , physics , receptor , organic chemistry , quantum mechanics , gene , nucleotide , biochemistry , astronomy
Making the right ligand selection : DFT calculations of Gibbs energies for the one‐electron photooxidation of guanine by six Ru II –polypyridine complexes are reported. The theoretical predictions are compared with new EPR spectra. Our theoretical calculations confirm the experimental observations that the direct photooxidation of guanine by [Ru(bpz) 3 ] 2+ , [Ru(tap) 3 ] 2+ , and [Ru(bpz) 2 (dppz)] 2+ is thermodynamically favorable, but is unfavorable with [Ru(bpy) 3 ] 2+ , [Ru(phen) 3 ] 2+ , and [Ru(bpy) 2 (dppz)] 2+ (see figure).