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Article Dans Une Revue Polyhedron Année : 2012

Can high-hydride content hypoelectronic rhenaborane clusters take up dihydrogen? A theoretical study

Mounia Rochdi
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Sundargopal Ghosh
Hassan Rabaâ
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Résumé

DFT calculations were performed to gain insight of possible dihydrogen uptake by the electron-deficient metallaborane (CpRe)2B6H6 (A). Results first revealed a possible H-H insertion in A, giving rise to the formation of (CpRe)2B6H8 isomers accompanied with an opening of B-B bonds in the B6H6 ring and Re-B bonds breaking. A two-step pathway was calculated to be the lowest-energy route with the highest activation barrier at ca. 25 kcal/mol at the B3LYP/6-311G++(d,p) level of theory. Addition of a second dihydrogen molecule to A is also found possible leading to the hydrogen-saturated species (CpRe)2B6H10.

Dates et versions

hal-00753737 , version 1 (19-11-2012)

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Mounia Rochdi, Jean-Yves Saillard, Jean-François Halet, Sundargopal Ghosh, Hassan Rabaâ. Can high-hydride content hypoelectronic rhenaborane clusters take up dihydrogen? A theoretical study. Polyhedron, 2012, 43 (1), pp.31-35. ⟨10.1016/j.poly.2012.05.032⟩. ⟨hal-00753737⟩
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