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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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 language	English
Title of host publication	AIP Conference Proceedings
Pages	399-405
Number of pages	7
Volume	1504
DOIs	https://doi.org/10.1063/1.4771733
Publication status	Published - 1 Jan 2012

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10.1063/1.4771733

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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.",

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AU - Kubo, T.

AU - Nakano, M.

AU - Botek, E.

AU - Champagne, B.

PY - 2012/1/1

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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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BT - AIP Conference Proceedings

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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

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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

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