Publication detail

Raman Spectra, Electrochemical Redox Potentials and Intramolecular Reorganization Due to Ionization and Excitation of Benzodifuranone Chromophore

Authors: Luňák Stanislav | Frumarová Božena | Mikysek Tomáš | Vyňuchal Jan

Year: 2013

Type of publication: článek v odborném periodiku

Name of source: Chemical Physics Letters

Publisher name: Elsevier Science BV

Place: Amsterdam

Page from-to: 50-55

Titles:

Language	Name	Abstract	Keywords
cze	Ramanova spektra, elektrochemické redox potenciály a intramolekulární reorganizace benzofuranonového chromoforu	Uvedený článek se zabývá studiem 3,7-difenyl substituovaného benzidifuranonu. Byla prováděna elektrochemická měření prvních oxidačních (redukčních) potenciálů, jejichž hodnoty byly srovnávány s kvantově-chemickými výpočty.	polovodiče; transistory; polymery; geometrie; DFT; elektrochemie
eng	Raman Spectra, Electrochemical Redox Potentials and Intramolecular Reorganization Due to Ionization and Excitation of Benzodifuranone Chromophore	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.	channel organic semiconductors; field-effect transistors; thin-film transistors; dft; quinodimethane; terthiophene; derivatives; stability; polymers; geometry

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