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

Contributors

Savary, François Laurent Nicolas; Furet, Eric; Weber, Jacques

Published in

Journal of molecular structure. Theochem, vol. 330, no. 1-3, p. 191-195

Publication date

1995

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.

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

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

Main files (1)

Article (Published version)

Identifiers

Additional URL for this publication

http://www.sciencedirect.com/science/article/pii/016612809403860N

Journal ISSN

0166-1280
698views
416downloads

Technical informations

Creation

21/09/2009 16:04:09

First validation

21/09/2009 16:04:09

Update

14/03/2023 15:12:15

Status update

14/03/2023 15:12:15

Last indexation

29/10/2024 12:03:47
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