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Graph-theoretical analysis of the bonding topology in polyhedral organic cations

✍ Scribed by Alexandru T. Balaban; Dennis H. Rouvray


Publisher
Elsevier Science
Year
1980
Tongue
French
Weight
605 KB
Volume
36
Category
Article
ISSN
0040-4020

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The graph-theory derived model for the bonding topology in the globally delocalized polyhedral boranes B6H;-and Bl2H1:-is evaluated by comparison of the energies of the core molecular orbitals with those obtained by the 1962 LCAO-MO extended Hiickel calculations of Hoffmann and Lipscomb. Of particul

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## Abstract Subgraph isomorphism and maximum common subgraph isomorphism algorithms from graph theory provide an effective and an efficient way of identifying structural relationships between biological macromolecules. They thus provide a natural complement to the pattern matching algorithms that a