首页   按字顺浏览 期刊浏览 卷期浏览 Theoretical Possibility of the Stable High Spin Multiple States in the Boron-Carbon Lay...
Theoretical Possibility of the Stable High Spin Multiple States in the Boron-Carbon Layered Systems

 

作者: Norihiko Takahashi,   Jo Takeuchi,   Kyozaburo Takeda,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  (Taylor Available online 2000)
卷期: Volume 340, issue 1  

页码: 121-126

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008025453

 

出版商: Taylor & Francis Group

 

关键词: BC-polygonal networks;high spin states

 

数据来源: Taylor

 

摘要:

The possibility of the high spin stable states in the Boron-Carbon layered network systems have theoretically investigated through several BC 6MR polyacene clusters. The HF/6–31G** calculations reveal that the alternant BC-benzene gives a quartet stable state rather than a doublet one, while a doublet state is more stable for the non-alternant BC-benzenes. Similarly, alternant BC-naphthalene gives a high-spin stable state (sextet) rather than lower ones (doublet, or quartet). These features are well understood by extending the Longuet-Higgins [1] theory to this BC system.

 

点击下载:  PDF (215KB)



返 回