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Birkhäuser Boston

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On the Development and Application of Net-Sign Graph Theory

Authors: Prabhat K. Sahu, Shyi-Long Lee,

Publish Date: 2011
Volume: , Issue:, Pages: 127-151
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This report briefly describes the development and applications of net-sign graph theory. The current work enunciates the graph (molecule) signature of non-alternant non-benzenoid hydrocarbons with odd member of rings (non-bipartite molecular graphs) based on chemical signed graph theory. Experimental evidences and Hückel spectrum reveal that structure possessing nonbonding molecular orbital (NBMOs) is very unstable and highly reactive under the drastic conditions of low temperature. Chemical signed graph theoretical approach is applied successfully to classify the non-bipartite molecular graphs with a view to Randic’s conjugated circuit models based on their spectral characteristic. The obtained results based on net-sign approach are compared with those obtained using Hückel calculations.



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