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

0421594 - ÚMCH 2014 RIV NL eng J - Journal Article
Luňák, S. Jr. - Frumarová, Božena - Mikysek, T. - Vyňuchal, J.
Raman spectra, electrochemical redox potentials and intramolucular reorganization due to ionization and excitation of benzodifuranone chromophore.
Chemical Physics Letters. Roč. 570, 10 May (2013), s. 50-55. ISSN 0009-2614. E-ISSN 1873-4448
Institutional support: RVO:61389013
Keywords : benzodifuranone * DFT calculations * Raman spectroscopy
Subject RIV: CA - Inorganic Chemistry
Impact factor: 1.991, year: 2013

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.
Permanent Link: http://hdl.handle.net/11104/0227950