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

442 Citations (Scopus)

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
Pages (from-to)7416-7417
Number of pages2
JournalJournal of the American Chemical Society
Volume126
Issue number24
DOIs
Publication statusPublished - Jun 23 2004

Fingerprint

Benzene
Ground state
Discrete Fourier transforms
Molecules

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Oligoacenes : Theoretical prediction of open-shell singlet diradical ground states. / Bendikov, Michael; Duong, Hieu M.; Starkey, Kyle; Houk, K. N.; Carter, Emily A.; Wudl, Fred.

In: Journal of the American Chemical Society, Vol. 126, No. 24, 23.06.2004, p. 7416-7417.

Research output: Contribution to journalArticle

Bendikov, Michael ; Duong, Hieu M. ; Starkey, Kyle ; Houk, K. N. ; Carter, Emily A. ; Wudl, Fred. / Oligoacenes : Theoretical prediction of open-shell singlet diradical ground states. In: Journal of the American Chemical Society. 2004 ; Vol. 126, No. 24. pp. 7416-7417.
@article{0196dea72a4242d68716889a1e53d403,
title = "Oligoacenes: Theoretical prediction of open-shell singlet diradical ground states",
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.",
author = "Michael Bendikov and Duong, {Hieu M.} and Kyle Starkey and Houk, {K. N.} and Carter, {Emily A.} and Fred Wudl",
year = "2004",
month = "6",
day = "23",
doi = "10.1021/ja048919w",
language = "English",
volume = "126",
pages = "7416--7417",
journal = "Journal of the American Chemical Society",
issn = "0002-7863",
publisher = "American Chemical Society",
number = "24",

}

TY - JOUR

T1 - Oligoacenes

T2 - Theoretical prediction of open-shell singlet diradical ground states

AU - Bendikov, Michael

AU - Duong, Hieu M.

AU - Starkey, Kyle

AU - Houk, K. N.

AU - Carter, Emily A.

AU - Wudl, Fred

PY - 2004/6/23

Y1 - 2004/6/23

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=2942656823&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2942656823&partnerID=8YFLogxK

U2 - 10.1021/ja048919w

DO - 10.1021/ja048919w

M3 - Article

VL - 126

SP - 7416

EP - 7417

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

SN - 0002-7863

IS - 24

ER -