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A density-functional-theory study of biradicals from benzene to hexacene

Journal Article


Abstract


  • The singlet-triplet energy gap of biradicals created in benzene and polyacenes is investigated by density-functional-theory calculations. For the biradicals in benzene, naphthalene, anthracene, tetracene, pentacene, and hexacene, we find that the singlet state is energetically favored over the triplet state by 189, 191, 184, 199, 218, and 244 meV, respectively. The monotonous increase of the singlet-triplet energy gap from anthracene to hexacene is attributed to the enhanced stability of the singlet state for longer polyacenes. Our analysis shows that the spin density of the singlet state is delocalized over all benzene rings, but such a spin delocalization is not present for the triplet state.

Authors


  •   Kim, Hyun-Jung (external author)
  •   Wang, Xingyong
  •   Ma, Jing (external author)
  •   Cho, Jun-Hyung (external author)

Publication Date


  • 2011

Citation


  • Kim, H., Wang, X., Ma, J. & Cho, J. (2011). A density-functional-theory study of biradicals from benzene to hexacene. Chemical Physics Letters, 516 (4-6), 141-145.

Scopus Eid


  • 2-s2.0-80655136984

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/3927

Number Of Pages


  • 4

Start Page


  • 141

End Page


  • 145

Volume


  • 516

Issue


  • 4-6

Abstract


  • The singlet-triplet energy gap of biradicals created in benzene and polyacenes is investigated by density-functional-theory calculations. For the biradicals in benzene, naphthalene, anthracene, tetracene, pentacene, and hexacene, we find that the singlet state is energetically favored over the triplet state by 189, 191, 184, 199, 218, and 244 meV, respectively. The monotonous increase of the singlet-triplet energy gap from anthracene to hexacene is attributed to the enhanced stability of the singlet state for longer polyacenes. Our analysis shows that the spin density of the singlet state is delocalized over all benzene rings, but such a spin delocalization is not present for the triplet state.

Authors


  •   Kim, Hyun-Jung (external author)
  •   Wang, Xingyong
  •   Ma, Jing (external author)
  •   Cho, Jun-Hyung (external author)

Publication Date


  • 2011

Citation


  • Kim, H., Wang, X., Ma, J. & Cho, J. (2011). A density-functional-theory study of biradicals from benzene to hexacene. Chemical Physics Letters, 516 (4-6), 141-145.

Scopus Eid


  • 2-s2.0-80655136984

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers/3927

Number Of Pages


  • 4

Start Page


  • 141

End Page


  • 145

Volume


  • 516

Issue


  • 4-6