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Scientific article
English

Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study

Published inJournal of the American Chemical Society, vol. 119, no. 49, p. 11974-11985
Publication date1997
Abstract

The edge-bridged tetrahedral geometry of five-coordinate d0 complexes [MD2L3] with strong π-donors D is analyzed with extended Hückel methodology as well as density functional theory. It is shown that this geometry, also encountered in bent metallocene systems [MCp2L3], can be considered as a distortion of a regular trigonal bipyramid arising from a second-order Jahn−Teller distortion of e‘ symmetry (in D3h) and corresponds to a deformation along a reversed-Berry pathway. This model was tested with a structure-correlation analysis of all experimentally determined [MD2L3] structures, thus allowing a mapping of the reversed-Berry pathway. The catalytic potential of these complexes and their isolobal relationship to [MCp2L3] are emphasized.

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Citation (ISO format)
WARD, Thomas R. et al. Edge-bridged tetrahedral geometry of five-coordinate d0 complexes, relatives of the bent [MCp2L3] family : a theoretical and structure-correlation study. In: Journal of the American Chemical Society, 1997, vol. 119, n° 49, p. 11974–11985. doi: 10.1021/ja972230s
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ISSN of the journal0002-7863
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