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

Abstract : 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
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Submitted on : Thursday, November 12, 2015 - 3:10:19 PM
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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, Elsevier, 2015, 792, pp.220-228. ⟨10.1016/j.jorganchem.2015.05.057⟩. ⟨hal-01158448⟩

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