Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in π-Conjugated System

Ikuya Hagiri, Norihiko Takahashi, Kyozaburo Takeda

研究成果: Article査読

14 被引用数 (Scopus)

抄録

We have theoretically studied the stable spin state of selected heteroatom- substituted π-conjugated systems. We employed several treatments of Hückel approaches, ab initio calculations, and a Neel state (Heisenberg-Ising) model consideration. All of them elucidate the fact that the different heteroatom arrangements in the π system cause the different spin-stable states of the singlet and the triplet. The possibility of the singlet-triplet instable state is further predicted. These treatments also reveal that the π-electron deficiency due to the replaced group III atom functions as a spin hole and that the excess π electron due to the replaced group V atom functions as a spin cap. We theoretically demonstrate these features via quinodimethane isomers in which two carbon atoms are replaced by heteroatoms, boron and nitrogen.

本文言語English
ページ(範囲)2290-2304
ページ数15
ジャーナルJournal of Physical Chemistry A
108
12
DOI
出版ステータスPublished - 2004 3 25

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

フィンガープリント 「Theoretical Possibility of the Variety of Ground-State Spin Arrangements Created by the Spin Hole and Spin Cap in π-Conjugated System」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル