Using sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes

Soledad Gutiérrez-Oliva, Pablo Jaque, Alejandro Toro-Labbé

Resultado de la investigación: Contribución a una revistaArtículo

48 Citas (Scopus)

Resumen

In this paper, we use Sanderson's geometric mean equalization principle for electronegativity (χ) to derive expressions for molecular hardness (η) and its derivative (γ) that are used to estimate the electronic properties of 14 molecules and bimolecular hydrogen-bonded complexes. Beyond the determination of electronic properties, it is shown that Sanderson's scheme can be very useful as a method for rationalizing chemical reactions when both N and v change. We have found that the conditions of maximum hardness and minimum polarizability complement the minimum energy criterion for stability of molecular aggregates. Finally, we propose a new scheme for obtaining molecular properties from the isolated fragments that produces results that are in excellent agreement with those determined through Sanderson's scheme.

Idioma originalInglés
Páginas (desde-hasta)8955-8964
Número de páginas10
PublicaciónJournal of Physical Chemistry A
Volumen104
N.º39
DOI
EstadoPublicada - 5 oct 2000

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  • Química física y teórica

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