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.
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