You could be based in a university, combining chemical research with teaching; in a pharmaceutical company, working on developing and trialing new drugs, helping to ensure national healthcare provision keeps pace with new discoveries , Synthetic Route of 10297-73-1, 10297-73-1, Name is 4′-(Methylsulfonyl)acetophenone, molecular formula is C9H10O3S, belongs to thiazines compound. In a document, author is Rodriguez-Serrano, Angela, introduce the new discover.
Protonation-State-Driven Photophysics in Phenothiazinium Dyes: Intersystem Crossing and Singlet-Oxygen Production
The impact of altering the solvent pH value on the photodynamic activity of thionine has been studied computationally by means of density functional theory and multi-reference interaction methods. To this end, we have investigated the electronic structure of the ground and excited states of diprotonated (TH22+) and neutral imine (T) forms of thionine (TH+). It is well known experimentally that the T-1 state of TH+ undergoes acid-base equilibrium reactions resulting in a pronounced pH effect for the efficiency of singlet-oxygen (O-1(2)) production. Our results show that the energy-transfer reactions from the T-1 state of TH22+ and T to O-3(2) correspond to reversible equilibrium processes, whereas in TH+ this process is very exothermic in a vacuum (-0.66 eV) and in aqueous solution (-0.49 eV). These facts explain the experimental observation of a much smaller efficiency of O-1(2) production for TH22+ than for TH+. Moreover, we found that the pH value significantly effected the intersystem crossing (ISC) kinetics impacting the concentration of triplet-state species available for energy transfer. In very acidic aqueous solution (pH < 2) where TH22+ is the prevailing species, the ISC proceeds with a rate constant of approximate to 10(8) s(-1). In a basic medium where T is the dominant species, ISC decay occurs by means of a thermally activated channel (approximate to 10(8)s(-1)) which competes with fluorescence (5.32 x 10(7) s(-1)). According to these results, maximum ISC efficiency is expected for intermediate acidic pH values (TH+, approximate to 10(9) s(-1)). Synthetic Route of 10297-73-1, The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules.Read on for other articles about 10297-73-1.
Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem