Naslov
Staggered Benzenoid Pairs as Potential Spin Coupling Systems

Autori
Babić, Darko ; Klein, Douglas J. ; Smith, David Matthew

Izvornik
MATCH : communications in mathematical and in computer chemistry (0340-6253) 69 (2013), 3; 649-676

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
phenalenyl radical ; staggered benzenoids ; spin coupling ; antiferromagnetically coupled dimer

Sažetak
Staggered benzenoids are a novel class of benzenoid systems with a potential to manifest intermolecular spin coupling, as in the prototypical case of the phenalenyl radicals. To define this new class, benzenoids are represented by pi-network graphs, with vertices coloured or uncoloured such that each edge is between a coloured and an uncoloured vertex. Two benzenoids, B & B', not necessarily different, are said to be staggered if they satisfy three conditions. By the first condition, their geometries, represented as fragments of the hexagonal lattice, should be superimposable so that the coloured vertices of B each perfectly overlaps an uncoloured vertex of B'. By the second condition the uncoloured vertices of B must be at staggered positions, avoiding overlap to vertices of B'. By the third condition, two overlapping vertices have a common neighbour either in both graphs or in none. We present an overview of this class of staggered benzenoids in terms of their trigonal graph representation, regarding specific structural features and nullities of the Hückel pi-molecular spectra. Possible applications are briefly discussed and phenalenyl tilings are pointed out as the particularly interesting subclass.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA