Scientific article

Geometry optimization of organometallic compounds using a modified extended-Hückel formalism

Published inJournal of physical chemistry. C, vol. 97, no. 15, p. 3722-3727
Publication date1993

The modified extended-Huckel method suggested recently by Calzaferri and co-workers has been parametrized for organometallic compounds in order to have at hand a semiempirical tool allowing for rapid optimization of their geometries. The model is based on (i) the introduction of an approximate two-body repulsiveelectrostatic energy term and (ii) the use of a distance-dependent Wolfsberg-Helmholz formula, K = 1 + Ked(RAH-do)f, or 1-2 and 1-3 interactions. The optimum values for the K, 6 parameters determined for given classes of metalligand interactions have been found to be transposable to systems exhibiting several types of ligands such as aromatic rings, carbonyls, phosphines, etc. The overall performance of the model is satisfactory, as it leads for a series of more than 30 organometallic compounds to average error bars of 0.058 and 0.039 A on metal-ring and metal-carbonyl bond distances, respectively, and of 2.6' on bond angles.

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Citation (ISO format)
SAVARY, François Laurent Nicolas, WEBER, Jacques, CALZAFERRI, G. Geometry optimization of organometallic compounds using a modified extended-Hückel formalism. In: Journal of physical chemistry. C, 1993, vol. 97, n° 15, p. 3722–3727. doi: 10.1021/j100117a016
ISSN of the journal1932-7447

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