Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar's Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations

被引：51

作者：

Shimizu, Akihiro ^{[1
]}

Hirao, Yasukazu ^{[1
]}

Kubo, Takashi ^{[1
]}

Nakano, Masayoshi ^{[2
]}

Botek, Edith ^{[3
]}

Champagne, Benoit ^{[3
]}

机构：

[1] Osaka Univ, Grad Sch Sci, Dept Chem, Toyonaka, Osaka 5600043, Japan

[2] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

[3] Fac Univ Notre Dame Paix FUNDP, Lab Chim Theor Appl, B-5000 Namur, Belgium

来源：

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) | 2012年 / 1504卷

基金：

日本学术振兴会;

关键词：

Graphene; Polyperiacene; Open-shell character; Clar's aromatic sextet; NICS; ABSORPTION-SPECTRA; HYDROCARBONS; NANOGRAPHITE; SHIFTS; STATES;

D O I：

10.1063/1.4771733

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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 pi-bond cleavages.

引用

页码：399 / 405

页数：7