Search

Reduction potential of β-diketones: Effect of electron donating, aromatic and ester substituent groups: An electrochemical and computational chemistry study of selected β-diketones is presented. The effect of electron donating, aromatic and ester groups on the 1 and 3 position of the β-diketones, on the reduction potential of β-diketones, is illustrated and discussed. An analysis of the density functional theory (DFT) calculated spin density profile and molecular electrostatic potential of the reduced β-diketone, gives insight into the electron distribution in the reduced molecule. DFT calculated lowest unoccupied molecular orbital energies (ELUMO) of the β-diketone relate linearly to the experimental reduction potential. This result could be used to determine the expected experimental reduction potential of newly designed β-diketones. [ABSTRACT FROM AUTHOR]