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

doi:10.1063/1.4771733

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

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Résumé

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.

langue originale	Anglais
titre	AIP Conference Proceedings
Pages	399-405
Nombre de pages	7
Volume	1504
Les DOIs	https://doi.org/10.1063/1.4771733
Etat de la publication	Publié - 1 janv. 2012

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10.1063/1.4771733

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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",

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

Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque

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

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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.

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M3 - Conference contribution

AN - SCOPUS:84873207679

SN - 9780735411227

VL - 1504

SP - 399

EP - 405

BT - AIP Conference Proceedings

ER -

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

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