Molecular topology and theAufbauprinciple
- 1 July 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 36 (1) , 125-128
- https://doi.org/10.1080/00268977800101451
Abstract
It is pointed out that the σ-bond connectivity of the carbon atoms in a hypothetical, neutral, conjugated hydrocarbon predetermines whether or not it is possible, on the basis of the Aufbau Principle, to establish a unique, ground-state, π-electronic configuration from energy levels calculated via simple molecular-orbital theory. Such ‘molecular topology’ is relevant because it influences the relative ordering amongst the eigenvalues of the associated molecular graph. It is speculated that certain hypothetical conjugated-systems may not exist because their very topology precludes their having an energy-level family which will lead to a unique, ground-state configuration, on application of the Aufbau Principle.Keywords
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