
%0 Journal Article
%A Langler, Richard F. 
%T Non-Alternant Hydrocarbon Polycycles: Signs of Unusual Reactivity
%J Australian Journal of Chemistry
%D 2002/12/23
%V 55
%N 11
%P 715-725
%K 
%R https://doi.org/10.1071/CH02102
%U https://www.publish.csiro.au/paper/CH02102 
%X A connection is developed between typical characteristic polynomial coefficient sign patterns and &#916;, the difference between the numbers of &#960;-bonding and &#960;-antibonding molecular orbitals for hydrocarbons. A link is revealed between &#916; and dominant Sachs&#39; subgraphs for the non-zero characteristic polynomial coefficient that is closest to the end of the polynomial. Through the intermediacy of the appropriate Sachs&#39; subgraphs, the connection between a given Lewis structure and &#916; is clarified. Exploiting the Sachs&#39; subgraphs, one can redesign non-alternant hydrocarbon structures to alter &#960;-system stability and, therefore, the kinetic stability of interesting molecules. A PM3 test of this methodology is provided in the accompanying paper. 
