Structural, electronic and magnetic properties of some early vs late transition dimetallaborane clusters - A theoretical investigation

Kandasamy Bharathi (1) , Lalshab Beerma (1) , Chinnasamy Santhi (1) , Bellie Sundaram Krishnamoorthy (2, 1) , Jean-François Halet (2)

1 Department of Chemistry
2 ISCR - Institut des Sciences Chimiques de Rennes

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

Keywords: Cluster compounds; Density functional theory; Metallaborane complexes; NMR spectroscopy

Domains: Chemical Sciences; Chemical Sciences; Material chemistry

Kandasamy Bharathi, Lalshab Beerma, Chinnasamy Santhi, Bellie Sundaram Krishnamoorthy, Jean-François Halet. Structural, electronic and magnetic properties of some early vs late transition dimetallaborane clusters - A theoretical investigation. Journal of Organometallic Chemistry, 2015, 792, pp.220-228. ⟨10.1016/j.jorganchem.2015.05.057⟩. ⟨hal-01158448⟩