Towards Magnetic Carbo‐ meric Molecular Materials
作者: Dr. Corentin PoidevinProf. Jean‐Paul MalrieuDr. Georges TrinquierDr. Christine LepetitDr. Faycal AlloutiProf. M. Esmail AlikhaniProf. Remi Chauvin
作者单位: 1CNRS, LCC (Laboratoire de Chimie de Coordination) 205 route de Narbonne, BP 44099 31077 Toulouse Cedex 4 France
2 Université de Toulouse, UPS, INP 31077 Toulouse Cedex 4 France
3 Laboratoire de Chimie et Physique Quantiques UMR 5626 (CNRS), IRSAMC Université P. Sabatier 118 Rte de Narbonne 31062 Toulouse Cedex France
4 Physico Chimie des Processus de Combustion, et de l'Atmosphère (PC2 A) UMR 8522, CNRS/Lille 1 Université Lille 1 Sciences et Technologies, Cité scientifique 59655 Villeneuve d'Ascq Cedex France
5 Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233 Université Pierre et Marie Curie 4 Place Jussieu, Case courrier 49 75252 Paris Cedex 05 France
6 CNRS, MONARIS, UMR 8233 Université Pierre et Marie Curie 4 Place Jussieu, Case courrier 49 75252 Paris Cedex 05 France
刊名: Chemistry – A European Journal, 2016, Vol.22 (15), pp.5295-5308
来源数据库: Wiley Journal
DOI: 10.1002/chem.201504493
关键词: carbo -mersdensity functional calculationsmagnetic propertiessinglet multiradical hydrocarbonsspin decontamination
原始语种摘要: Abstract(#br)Numerous studies have underlined the putative diradical character of π‐conjugated molecules that can be described by closed‐shell Lewis structures, for instance, p ‐dimethylene p –n phenylenes, or long polyacenes. In the latter compounds, the only way to save the aromaticity of the six‐membered rings is to give up the Lewis electron pairing in the singlet biradical ground state. The present work considers the possibility of doing the same by using the basic C2 units of carbo ‐meric architectures. A series of acyclic and cyclic carbo ‐meric architectures is studied by using UB3LYP DFT broken‐symmetry calculations, including spin decontaminations and subsequent geometry optimization of the singlet diradical. The C2 units are shown to stabilize the singlet...
全文获取路径: Wiley  (合作)
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关键词翻译
关键词翻译
  • biradical 双基
  • diradical 双游离基
  • membered 有肢的
  • delocalization 非局部化
  • singlet 单线
  • carbo 
  • moiety 一部分
  • phenylene 苯撑
  • challenging 有希望的
  • hydrocarbons 碳化氢