Structures and Aggregation of the Methylamine−Borane Molecules, Me<sub><i>n</i></sub>H<sub>3−<i>n</i></sub>N·BH<sub>3</sub> (<i>n</i> = 1−3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations
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The structures of the molecules methylamine−borane, MeH2N·BH3, and dimethylamine−borane, Me2HN·BH3, have been investigated by gas-phase electron diffraction (GED) and quantum chemical calculations. The crystal structures have also been determined for methylamine−, dimethylamine−, and trimethylamine−borane, MenH3−nN·BH3 (n = 1−3); these are noteworthy for what they reveal about the intermolecular interactions and, particularly, the N−H···H−B dihydrogen bonding in the cases where n = 1 or 2. Hence, structures are now known for all the members of the ammonia− and amine−borane series MenH3−nN·BH3 (n = 0−3) in both the gas and solid phases. The structural variations and energetics of formation of the gaseous adducts are discussed in relation to the basicity of the MenH3−nN fragment. The relative importance of secondary interactions in the solid adducts with n = 0−3 has been assessed by the semi-classical density sums (SCDS-PIXEL) approach.
