Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies. Issue 52 (9th December 2013)

• Record Type: Journal Article
• Authors: Bhunya, Sourav; Banerjee, Ambar; Tripathi, Ravi; Nair, Nisanth N.; Paul, Ankan
• Is Part Of: Chemistry. Volume 19:Issue 52(2013)
• Page Start: 17673
• Page End: 17678
• Publication Date: 2013-12-09
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201303263
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="graphical" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <bold>Liberating H₂</bold>: Static and dynamic density‐functional studies reveal that a metal‐free Brønsted acid triggered dehydrocoupling of ammonia–borane initiates through the protonation of a BH bond. This protonation leads to the formation of an intermediate containing a pentacoordinate boron centre and results in the loss of H₂ from the hypervalent boron centre (see figure).<boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pgg4t3ss0st" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>