Structural, electronic and magnetic properties of some early vs late transition dimetallaborane clusters - A theoretical investigation
Résumé
The strength of DFT methods in analyzing the electronic and magnetic properties of a series of dimetallaboranes of varied stoichiometry and architectural core, namely M2B3, M2B4 and M2B5 with both early- and late-transition metals is demonstrated. In particular, the observed 1H and 11B chemical shifts of most of the studied compounds are reproduced with a good accuracy of a few ppm at the DFT-GIAO BP86/TZ2P/SC level for the compounds with first-row transition metal elements and at the B3LYP/TZ2P/SO level for those with second- and third-row transition metal elements. This allows structural applications in elucidating the number and the location of bridging hydrogen atoms in experimentally poorly characterized metallaboranes such as (Cp*Cr)2B4H8
Origine : Fichiers produits par l'(les) auteur(s)
Loading...