Original scientific paper

Modeling with Indices Obtained from Complete Graphs

Lionello Pogliani ; Dipartimento di Chimica, Università della Calabria, 87030 Rende (CS), Italy

Abstract

Modeling quality of two different algorithms for the δv number, the main parameter for many molecular connectivity indices, has been tested. The new algorithms for δv are able to take into account the inner-core electrons of any heteroatom with the principal quantum number n ≥ 2. Both algorithms are based on the concept of regular complete graphs, which are an appropriate tool for completing the graph representation of a molecule, extending it to the inner-core electrons of the atoms of the molecule. The model of a theoretical and two experimental properties was performed: the electron density at the bond critical point of fluorides and chlorides, the experimental lattice enthalpy of metal halides, and the experimental partition coefficient of halogenated organic compounds. The two algorithms for the δv number, based on two different types of complete graphs, are tested throughout the modeling of the quantum theoretical property and of the two experimental properties. While the odd complete graphs behave better than the sequential complete graphs, both types of algorithms for δv used with odd complete graphs are able to model, alternatively, the different properties in a satisfactory way.

Keywords

complete graph algorithm; core electrons; molecular modeling; QSPR; halogenated compounds

Hrčak ID:

102664

URI

https://hrcak.srce.hr/102664

Publication date:

31.5.2004.

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