Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

A. Shimizu, Y. Hirao, T. Kubo, M. Nakano, E. Botek, B. Champagne

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

5 Downloads (Pure)

Abstract

Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.
Original languageEnglish
Title of host publicationAIP Conference Proceedings
Pages399-405
Number of pages7
Volume1504
DOIs
Publication statusPublished - 1 Jan 2012

Fingerprint

Ground state
Stabilization

Cite this

@inproceedings{49eb568082b74a88bff4a25c540c34bd,
title = "Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations",
abstract = "Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.",
author = "A. Shimizu and Y. Hirao and T. Kubo and M. Nakano and E. Botek and B. Champagne",
year = "2012",
month = "1",
day = "1",
doi = "10.1063/1.4771733",
language = "English",
isbn = "9780735411227",
volume = "1504",
pages = "399--405",
booktitle = "AIP Conference Proceedings",

}

Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations. / Shimizu, A.; Hirao, Y.; Kubo, T.; Nakano, M.; Botek, E.; Champagne, B.

AIP Conference Proceedings. Vol. 1504 2012. p. 399-405.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

TY - GEN

T1 - Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

AU - Shimizu, A.

AU - Hirao, Y.

AU - Kubo, T.

AU - Nakano, M.

AU - Botek, E.

AU - Champagne, B.

PY - 2012/1/1

Y1 - 2012/1/1

N2 - Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.

AB - Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.

UR - http://www.scopus.com/inward/record.url?scp=84873207679&partnerID=8YFLogxK

U2 - 10.1063/1.4771733

DO - 10.1063/1.4771733

M3 - Conference contribution

AN - SCOPUS:84873207679

SN - 9780735411227

VL - 1504

SP - 399

EP - 405

BT - AIP Conference Proceedings

ER -