Oligoacenes: Theoretical prediction of open-shell singlet diradical ground states

Michael Bendikov, Hieu M. Duong, Kyle Starkey, K. N. Houk, Emily A. Carter, Fred Wudl

Research output: Contribution to journalArticle

515 Scopus citations

Abstract

A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems or may have a triplet ground state, these results offer the first theoretical predictions for the singlet ground state and diradical character for oligoacenes. The nature of the ground states of these molecules arises from the disjoint nature of the NBMOs that are singly occupied in the diradical.

Original languageEnglish (US)
Pages (from-to)7416-7417
Number of pages2
JournalJournal of the American Chemical Society
Volume126
Issue number24
DOIs
StatePublished - Jun 23 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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