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The Interplay Between Graph Theory and Molecular Orbital Theory

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Graph Theoretical Approaches to Chemical Reactivity

Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 9))

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Abstract

Molecular orbital (MO) theory, at various levels of approximation, is nowadays a standard tool of chemists.1,2 Similarly, chemical graph theory is also becoming a powerful device in the hands of chemists.3-5 A graph-theoretical analysis of the MO theory at the level of the Hückel approximation was carried out by a number of authors, e.g.6-10 A pioneering work on the relationship between graph theory and the MO theory at the PPP level was recently accomplished by Balasubramanian.11 The complexity of this analysis is much higher than that in the case of graph-theoretical analysis of Hückel MO theory. However, this result is very valuable, because it shows that the graph-theoretical analysis of the MO theory at the higher levels of approximation is also possible. Nevertheless, we will consider in the present article only the interplay between the MO theory at the Hückel level and graph theory. In this way the analysis will be simple, clear and easily understood by a chemical community at large. Besides, the HMO theory in spite of all of its shortcomings’ is still being used by many a chemist, e.g.,12–21 as a convenient device for qualitative rationalization of a variety of chemical phenomena.

Dedicated to the memory of those brave Croatian men, women and children who died defending the freedom and democracy in the Republic of Croatia against the Serbian and Montenegrin fascists.

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  1. Ante Graovac

    Present address: The Rugjer Bošković Institute, P.O.B. 1016, Zagreb, HR-41001, The Republic of Croatia

Authors and Affiliations

  1. The Rugjer Bošković Institute, P.O.B. 1016, Zagreb, HR-41001, The Republic of Croatia

    Nenad Trinajstić & Zlatko Mihalić

  2. LaBRI, The University of Bordeaux I, Talence Cedex, FR-33405, France

    Ante Graovac

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  1. Higher Institute of Chemical Technology, Burgas, Bulgaria

    Danail Bonchev  & Ovanes Mekenyan  & 

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Trinajstić, N., Mihalić, Z., Graovac, A. (1994). The Interplay Between Graph Theory and Molecular Orbital Theory. In: Bonchev, D., Mekenyan, O. (eds) Graph Theoretical Approaches to Chemical Reactivity. Understanding Chemical Reactivity, vol 9. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1202-4_2

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