Raman spectra, electrochemical redox potentials and intramolecular reorganization due to ionization and excitation of benzodifuranone chromophore

• Published in: Chemical physics letters 2013-05, Vol.570, p.50-55
• Main Authors: Luňák, Stanislav, Frumarová, Božena, Mikysek, Tomáš, Vyňuchal, Jan
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2013.03.064

[Display omitted] •Raman spectrum of 3,7-diphenyl substituted benzodifuranone (BDF) was assigned based on the density functional theory.•Electrochemical redox potentials relate well with DFT adiabatic HOMO and LUMO energies.•Simple algebraic relations between the bond lengths in neutral, ionized and excited species were found.•Changes of bond lengths upon ionization correspond to the most intense Raman stretching and bending modes. Experimental Raman spectrum of 3,7-diphenyl substituted benzodifuranone (BDF) was assigned based on the density functional theory. The first electrochemical redox potentials in acetonitrile relate well with DFT adiabatic HOMO and LUMO energies, computed by polarized continuum model including solvent effect. DFT computed changes of bond lengths of central para-benzoquinodimethane (BQM) core upon ionization correspond to the most intense stretching modes. Simple algebraic relations between the bond lengths of BQM core in neutral, ionized and excited species were found.