The electronic structure of the electron donor-acceptor complex in its lowest excited singlet state

Hiroshi Masuhara, Noboru Mataga

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

The excited singlet-singlet (Sn ← Si) absorption spectra of s-tetracyanobenzene (TCNB) electron donor-acceptor (EDA) complexes have been obtained by analyzing the re-absorption effect of the charge-transfer (CT) fluorescence by the excited EDA complex and by photographical and photoelectrical measurements. Since the observed Sn ← Si absorption spectra are similar to those of TCNB anion, the electronic structures of TCNB EDA complexes in the lowest excited singlet states have been concluded to be quite polar. A theoretical study on the excited EDA complex was made by considering the configuration interaction (CI) among the ground, CT, back CT configurations and locally excited configurations of TCNB anion and donor cation. The following results were obtained experimentally as well as theoretically, (i) The Sn ← Si absorption spectra of the complex are similar to those of acceptor anion, (ii) There is a considerable difference of the electronic structure between the excited Franck-Condon (FC) state and the excited equilibrium state, (iii) The electronic structures of the excited equilibrium states of the complexes with different donors are almost the same.

Original languageEnglish
Pages (from-to)113-128
Number of pages16
JournalZeitschrift fur Physikalische Chemie
Volume80
Issue number3-6
DOIs
StatePublished - 1 Jan 1972

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