Journal of the Serbian Chemical Society 2007 Volume 72, Issue 12, Pages: 1321-1327
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Relating Estrada index with spectral radius

Gutman Ivan, Radenković Slavko, Furtula Boris, Mansour Toufik, Schork Matthias

The Estrada index EE is a recently proposed molecular structure-descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers. The Estrada index is computed from the spectrum of the molecular graph. Therefore, finding its relation with the spectral radius r (= the greatest graph eigenvalue) is of interest, especially because the structure-dependency of r is relatively well understood. In this work, the basic characteristics of the relation between EE and r, which turned out to be much more complicated than initially anticipated, was determined.

Keywords: molecular graph, Estrada index, spectral radius, graph spectrum

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