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An Analytical Illustration of the Relevance of Molecular Topology to the Aufbau Process

Roger Blakeney Mallion ; The King's School, Canterbury, United Kingdom

Puni tekst: engleski pdf 7.695 Kb

str. 477-490

preuzimanja: 114



The ideas of Mallion and Rouvray (1978), concerning the relevance
of molecular topology to the prospects of obtaining, on the
basis of the Aufbau Principle, a unique, n:-electronic ground-state
configuration for an existent or hypothetical conjugated-system,
are extended by considering a series of networks introduced by
Balaban in 1978. It is shown by exploiting the properties of the
eigenvalues of circulant matrices that the graph spectrum of a
general member of this series may be found analytically in closed
form. From this it is further deduced that application of the Aufbau
process to the »Balaban graphs«, BN, will lead to the establishment
of a unique, ground-state configuration if, and only if, N is
divisible by 4. The Balaban graphs are thus shown to constitute a
series in which networks that give rise to a unique, ground-state
configuration when the Aufbau Principle is invoked alternate with
ones that do not. As a result of these observations, it is emphasised
that, despite what is often assumed to the contrary, the existence of
a unique and unambiguous »n-electronic, ground-state configuration
« for an arbitrary network should not be taken for granted.

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