Infrared matrix isolation characterization of aminoborane and related compounds
01 May 1991-The Journal of Physical Chemistry (American Chemical Society)-Vol. 95, Iss: 9, pp 3502-3506
About: This article is published in The Journal of Physical Chemistry.The article was published on 1991-05-01. It has received 102 citations till now. The article focuses on the topics: Matrix isolation.
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TL;DR: Current progress in catalysis research to control the rate and extent of hydrogen release and preliminary efforts at regeneration of H3NBH3 are discussed.
Abstract: Ammonia–borane, H3NBH3, is an intriguing molecule for chemical hydrogen storage applications. With both protic N–H and hydridic B–H bonds, three H atoms per main group element, and a low molecular weight, H3NBH3 has the potential to meet the stringent gravimetric and volumetric hydrogen storage capacity targets needed for transportation applications. Furthermore, devising an energy-efficient chemical process to regenerate H3NBH3 from dehydrogenated BNHx material is an important step towards realization of a sustainable transportation fuel. In this perspective we discuss current progress in catalysis research to control the rate and extent of hydrogen release and preliminary efforts at regeneration of H3NBH3.
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311 citations
TL;DR: The fate of amine-boranes upon coordination to a metal center is discussed with a particular emphasis on B-H activation pathways, which includes the coordination of aminoborane, the simplest unit resulting from dihydrogen release of ammonia-borane.
Abstract: There have been a number of approaches developed for the catalyzed dehydrogenation of amine-boranes as potential dihydrogen sources for hydrogen storage applications in recent years. Key advances in this area have been recently made thanks to catalytic and stoichiometric studies. In this Minireview, the fate of amine-boranes upon coordination to a metal center is discussed with a particular emphasis on B-H activation pathways. We focus on the few cases in which coordination of the resulting dehydrogenated product could be achieved, which includes the coordination of aminoborane, the simplest unit resulting from dihydrogen release of ammonia-borane.
222 citations
TL;DR: The calculations show that both BH3NH3(g) and [BH4-][NH4+](s) can serve as good hydrogen storage systems which release H2 in a slightly exothermic process.
Abstract: The heats of formation for the borane amines BH3NH3, BH2NH2, and HBNH, tetrahedral BH4-, and the BN molecule have been calculated by using ab initio molecular orbital theory. Coupled cluster calculations with single and double excitations and perturbative triples (CCSD(T)) were employed for the total valence electronic energies. Correlation consistent basis sets were used, up through the augmented quadruple-ζ, to extrapolate to the complete basis set limit. Core/valence, scalar relativistic, and spin−orbit corrections were included in an additive fashion to predict the atomization energies. Geometries were calculated at the CCSD(T) level up through at least aug-cc-pVTZ and frequencies were calculated at the CCSD(T)/aug-cc-pVDZ level. The heats of formation (in kcal/mol) at 0 K in the gas phase are ΔHf(BH3NH3) = −9.1, ΔHf(BH2NH2) = −15.9, ΔHf(BHNH) = 13.6, ΔHf(BN) = 146.4, and ΔHf(BH4-) = −11.6. The reported experimental value for ΔHf(BN) is clearly in error. The heat of formation of the salt [BH4-][NH4+](...
191 citations