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Bond profiles for cuboctahedron and twist cuboctahedron
Author(s) -
Randić Milan,
Krilov Goran
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:8<1851::aid-qua13>3.0.co;2-2
Subject(s) - twist , physics , materials science , mathematics , geometry
Abstract Using the information on the interatomic separations in a molecule, one can construct structural invariants that are the components of a molecular profile. The entries in the profile are derived by averaging different powers of the interatomic separations, suitably normalized so that the increasing powers do not dominate the sequence. Although only a few hundreds of structures have been so analyzed, no two different chemical structures were found to be characterized by the same sequences. A critical test for the conjecture that molecular profiles are unique is to consider structurally closely related systems that are very similar and have several similar properties. In this contribution we investigated the cuboctahedron and the accompanying polyhedron obtained by rotating half of the cuboctahedron against the other half, resulting in the so‐called twist cutoctahedron. We show that even this pair of closely related structures has different profiles. We have also examined the generalized molecular profiles obtained by inserting n additional points along each edge of the polyhedra. The convergence of the profiles as n increases is discussed. It appears thus that these generalized molecular profiles, called line profiles or bond profiles, are likely to lead to a unique characterization of structures in which not only the geometry of atoms is recorded but also the geometry of the connectivity of the structure. © 1996 John Wiley & Sons, Inc.