Naslov
Overall molecular descriptors. 3. Overall Zagreb indices

Autori
Bonchev, Danail ; Trinajstić, Nenad

Izvornik
SAR and QSAR in environmental research (1062-936X) 12 (2001); 213-236

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Complexity; Connectivity; Alkanes.

Sažetak
This paper develops further the concept of overall characterization of x molecular topology, which is based on calculation of a given x graph-invariant for all subgraphs of molecular graph. The new approach x defines a cumulative topological descriptor, and an ordered series of x terms (eth-order descriptor), which present the sum of the graph-invariant x values for all subgraphs having the same number of edges. Alternatively, x the terms in the series may be further partitioned, in the manner of v molecular connectivity concept of Randic, Kier, and Hall, into w contributions of path, cluster, and path-cluster type of subgraphs. The x previous publications on the novel approach were based on the simplest x graph-invariants - the sum of entries of the adjacency matrix and the x distance matrix. Overall connectivity and overall Wiener index were thus x defined, along with their respective series of e-order terms. The present x study makes use of two other simple functions of vertex degrees, the first x and second Zagreb indices. The overall versions of these two indices, very * recently constructed, are analyzed in detail. Their potential x applicability is verified by deriving multilinear regression models of ten x physicochemical properties of alkanes, and comparing them to the results x obtained by molecular connectivity and overall connectivity indices.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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