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Staggered benzenoid pairs as potential spin coupling systems

Babić, Darko; Klein, Douglas J.; Smith, David M. (2013) Staggered benzenoid pairs as potential spin coupling systems. MATCH Communications in Mathematical and in Computer Chemistry, 69 (3). pp. 649-676. ISSN 0340-6253

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Abstract

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.

Item Type: Article
Uncontrolled Keywords: phenalenyl radical; staggered benzenoids; spin coupling; antiferromagnetically coupled dimer
Subjects: NATURAL SCIENCES > Chemistry > Physical Chemistry
NATURAL SCIENCES > Chemistry > Theoretical Chemistry
Divisions: Division of Organic Chemistry and Biochemistry
Division of Physical Chemistry
Projects:
Project titleProject leaderProject codeProject type
Razvoj matematičkih metoda za opis strukture, dinamike i reaktivnosti molekula[53240] Babić, Darko098-0982915-2942MZOS
Računalno proučavanje strukture i funkcije proteina[260506] Smith, David Matthew098-0982933-2937MZOS
BD-0894UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Depositing User: Darko Babić
Date Deposited: 23 Oct 2012 13:53
Last Modified: 26 Mar 2015 09:06
URI: http://fulir.irb.hr/id/eprint/438

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