On the Development and Application of Net-Sign Graph Theory

Prabhat K. Sahu () and Shyi-Long Lee ()
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Prabhat K. Sahu: Universität Würzburg, Institüt für Physikalische und Theoretische Chemie
Shyi-Long Lee: National Chung Cheng University, Department of Chemistry and Biochemistry

Chapter Chapter 6 in Towards an Information Theory of Complex Networks, 2011, pp 127-151 from Springer

Abstract: Abstract 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.

Keywords: Net-sign graphs; Non-bipartite molecular graphs; Spectral characteristic (search for similar items in EconPapers)
Date: 2011
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-0-8176-4904-3_6

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DOI: 10.1007/978-0-8176-4904-3_6

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