Comparison of the geometric and molecular orbital structures of (Cp*Cr)2B4H8 and (Cp*Re)2B4H8, Cp*=η5-C5Me5. Structural consequences of delocalized electronic unsaturation in a metallaborane cluster

Ghosh, Sundargopal ; Shang, Maoyu ; Fehlner, Thomas P. (2000) Comparison of the geometric and molecular orbital structures of (Cp*Cr)2B4H8 and (Cp*Re)2B4H8, Cp*=η5-C5Me5. Structural consequences of delocalized electronic unsaturation in a metallaborane cluster Journal of Organometallic Chemistry, 614-15 . pp. 92-98. ISSN 0022-328X

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/S0022-328X(00)00303-X

Abstract

Comparison of the structures of two metallaboranes possessing the same borane fragment and ancillary metal ligands but differing transition metal atoms defines the geometric consequences of the addition (or removal) of two valence electrons from a bicapped tetrahedral metallaborane cluster structure. Likewise the effects of the cluster distortion on electronic structure is explored utilizing approximate molecular orbital calculations on hypothetical (CpMn)2B4H8, Cp=η5-C5H5, as it is changed from the shape characteristic of five skeletal electron pair (sep) (Cp*Cr)2B4H8 to that of six sep (Cp*Re)2B4H8, Cp=η5-C5Me5. In doing so it is demonstrated that the observed changes in the metal–metal distance (a counter-intuitive increase with smaller sep) and endohydrogen positions (more like BH with smaller sep) are required to electronically accommodate the removal of a pair of electrons from a saturated bicapped tetrahedral cluster.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Cluster; Metallaborane; Chromium; Rhenium; Boron; MO
ID Code:108916
Deposited On:31 Jan 2018 12:20
Last Modified:31 Jan 2018 12:20

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