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Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics

Published inJournal of molecular structure. Theochem, vol. 330, no. 1-3, p. 191-195
Publication date1995
Abstract

The parametrization of the EHMO-ASED method we have recently suggested for organometallics is shown to be also applicable, in principle without any modification, to derive the major structural parameters of second-row transition metal systems such as carbonyls or metallocenes. Furthermore, this model leads to satisfactory results when used to calculate the structure of compounds as large as (N-methylindole)tricarbonylchromium(0) or (phenylo.xazoline) tricarbonylchromlum(0) with full geometry optimization of the ligands.

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SAVARY, François Laurent Nicolas, FURET, Eric, WEBER, Jacques. Application of a modified EHMO-ASED formalism to the determination of the structural parameters of organometallics. In: Journal of molecular structure. Theochem, 1995, vol. 330, n° 1-3, p. 191–195. doi: 10.1016/0166-1280(94)03838-C
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ISSN of the journal0166-1280
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