Reduction Potential of Ferrocenoyl-Substituted Nucleobases. Experimental and Computational Study (CROSBI ID 250272)
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Havaić, Valentina ; Djaković, Senka ; Lapić, Jasmina ; Weitner, Tin ; Šakić, Davor ; Vrček, Valerije
engleski
Reduction Potential of Ferrocenoyl-Substituted Nucleobases. Experimental and Computational Study
Organometallic derivatives of nucleobases are characterized by distinctive biological and electrochemical properties. In this work, reduction potentials of ferrocenoyl-substituted nucleobases (uracil, 5-fluorouracil, and thymine) were measured by cyclic voltammetry and calculated by using density functional methods. Both experimental (281– 296 mV) and calculated (271–293 mV) values for reduction potential E°’ show that these conjugates are much better oxidants than the parent ferrocene system. In search for the computational model, which can successfully reproduce experimental results, the M06-2X functional appeared as the optimal method in terms of efficiency and accuracy.
redox potential ; ferrocene ; nucleobase ; cyclic voltammetry ; density functional
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