Rochdi, Mounia ; Saillard, Jean-Yves ; Halet, Jean-François ; Ghosh, Sundargopal ; Rabaâ, Hassan (2012) Can high-hydride content hypoelectronic rhenaborane clusters take up dihydrogen? a theoretical study Polyhedron, 43 (1). pp. 31-35. ISSN 0277-5387
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.poly.2012.05.032
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | H2 Activation; Metallaborane; DFT; Hydrogenation–Dehydrogenation Mechanism |
| ID Code: | 108935 |
| Deposited On: | 31 Jan 2018 12:21 |
| Last Modified: | 31 Jan 2018 12:21 |
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