The UV Spectra and Their Calculation of TCNQ and Its Mono- and Di-valent Anion

Harry T. Jonkman, Jan Kommandeur

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Abstract

The electronic absorption and emission spectra of TCNQ and its mono- and divalent anions were measured. An SCMO CI calculation in the PPP approximation was performed with one set of parameters for the three species yielding good agreement with experiment. The energy of the disproportionation reaction 2TCNQ- → TCNQ0 + TCNQ2- was estimated at 3.5 eV.
Original languageEnglish
Number of pages4
JournalChemical Physics Letters
Volume15
Issue number4
DOIs
Publication statusPublished - 1972

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