• 文献标题:   Cycloparaphenylene (CPP) series are molecular models for graphene armchair edges: trends in their aromaticity and cyclic conjugation are evaluated
  • 文献类型:   Article
  • 作  者:   DIAS JR
  • 作者关键词:   conjugation, short nanotube, strongly subspectral, polyphenylene, macrocyclic conjugation aromaticity, antiaromaticity
  • 出版物名称:   MOLECULAR PHYSICS
  • ISSN:   0026-8976 EI 1362-3028
  • 通讯作者地址:   Univ Missouri
  • 被引频次:   2
  • DOI:   10.1080/00268976.2019.1666172 EA SEP 2019
  • 出版年:   2020

▎ 摘  要

Cycloparaphenylene ([r]CPP) and cyclacene ([r]CA) series are models for short carbon nanotubes. It is shown that armchair edges in model cycloparaphenylenes possess greater aromaticity and cyclic conjugation than do zigzag edges in model cyclacenes. According to Aihara's bond resonance energy (BRE) and Bosanac and Gutman energy effect (ef) measurements, cycloparaphenylenes are twice as aromatic as cyclacenes. The general solution of all eigenvalues of all members of the cycloparaphenylene series is given. The origin of the recurrence of some eigenvalues are determined.