Graphene, Graphene Defects and Polyradical Systems

Appoaches: Multireference calculations using COLUMBUS in comparison with DFT

Collaboration partners: Francisco B. C. Machado (Instituto Technológico de Aeronáutica, São José dos Campos, Brazil), Mirjana Eckert-Maksic, Mario Vazdar (Rudjer Boskovic Institute, Zagreb, Croatia)

The polyradical character of graphene nanoflakes

Angew. Chem. Int. Ed. 2013, 52, 2581–2584

 

The polyradicaloid character of heptazethrenes

Heptazethrenes and Clar's aromatic sextet rule
J. Phys. Chem. A 120 (2016) 1625-1636

Density of effectively unpaired electrons from MR-AQCC calculations

 

The Antiferromagnetic Spin Coupling in non-Kekulé Acenes – Impressive Poly-Radical Character Revealed by High Level Multi-Reference Methods

CBD:This is the non-Kekulé form of polyacenes
ChemPhysChem, 17 (2016) 2013-202