Synthesis, characterization, X-ray structural determination and theoretical study of the complexes [RuCp(8MTT-κS)LL′] (8MTT = 8-methylthio-theophyllinate; L,L′ = PTA, mPTA; L = mPTA, L′ = PPh3; PTA = 1,3,5-triaza-7-phosphaadamantane, mPTA

Two new thiopurine-κS-complexes, [RuCp(8MTT-κS)(mPTA)(PPh3)]+ (1) and [RuCp(8MTT-κS)(mPTA)2]2+ (2) were synthesized and characterized by single crystal X-ray diffraction. The thiopurine coordination was evaluated by DFT theoretical methods by study of the isomer complexes in gas phase and water.