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- W2334952904 abstract "Theoretical structure prediction calculations have revealed that the conformation of ammonia borane (NH3BH3) in the crystalline state can be modified by pressure, changing from the staggered configuration at low pressure to an eclipsed geometry at high pressure. At low pressure, the crystalline structure is stabilized by the charge transfer N—Hδ+···δ−H—B dihydrogen interactions. In the high pressure polymorphs, the NH3BH3 is predicted to form a layered structure. The N—Hδ+···δ−H—B bonding is still predominant within the layer. The stacking of the layers, however, is determined by the occurrence of additional homopolar B—Hδ−···δ−H—B interaction unprecedented in NH3BH3 and facilitated by the eclipsed conformation. This bonding is shown to be the result of secondary interactions between BH3 groups from molecules of adjacent layers. Topological analysis of the charge density and perturbation calculations on the molecule fragments show unambiguously that the B—Hδ−···δ−H—B interaction is covalent in nature with the bond strength comparable to a conventional hydrogen bond." @default.
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- W2334952904 date "2014-12-08" @default.
- W2334952904 modified "2023-09-23" @default.
- W2334952904 title "Dihydrogen Bonding in Compressed Ammonia Borane and Its Roles in Structural Stability" @default.
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- W2334952904 doi "https://doi.org/10.1021/jp509633h" @default.
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