Naslov
Reduction Potential of Ferrocenoyl-Substituted Nucleobases. Experimental and Computational Study

Autori
Havaić, Valentina ; Djaković, Senka ; Lapić, Jasmina ; Weitner, Tin ; Šakić, Davor ; Vrček, Valerije

Izvornik
Croatica chemica acta (0011-1643) 90 (2017), 4; 589-594

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
redox potential ; ferrocene ; nucleobase ; cyclic voltammetry ; density functional

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA