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Zhong-hua Cui, Prof. Hans Lischka, Dr. Thomas Mueller, Dr. Felix Plasser and Prof. Miklos Kertesz Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex ChemPhysChem 15

Version of Record online: 20 NOV 2013 | DOI: 10.1002/cphc.201300784

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Pancake bonding: The unique features of the inter-radical interaction within the stacked potassium tetracyanoethylene dimer are calculated at high quantum chemical multireference levels. The importance of the diradicaloid character of this bonding is demonstrated by using natural orbitals and the unpaired electron density shown in the picture.

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