## Abstract

The dimers of [H_{3}N·BH_{3}]_{2}, [H_{3}N·AlH_{3}]_{2}, and [H_{3}N·GaH_{3}]_{2} are characterized as head-to-tail complexes with intermolecular H - H hydrogen bonding. In the case of [H_{3}N·BH_{3}]_{2}, that hydrogen bonding is bifurcated resulting in four short (N)H - H(B) distances. For both [H_{3}N·AlH_{3} and [H_{3}N·GaH_{3}]_{2}, there are only two short (N)H - H(Al/Ga) distances, although the four-atom linkage remains far from linear. The binding energies that are calculated at the MP2 level of theory using polarized-double-ζ basis sets are -15.1, -11.8, and -10.7 kcal/mol for [H_{3}N· BH_{3}]_{2}2, [H_{3}N·AlH_{3}]_{2}, and [H_{3}N·GaH_{3}]_{2}, respectively. These energies appear converged to within 1 kcal/mol with respect to larger basis sets and more complete accounting for electron correlation effects. Binding energies from density functional calculations are within 0.3 kcal/mol of the MP2 results. All-electron and effective-core-potential basis sets for gallium provide similar predictions.

Original language | English (US) |
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Pages (from-to) | 5358-5362 |

Number of pages | 5 |

Journal | Inorganic chemistry |

Volume | 36 |

Issue number | 23 |

DOIs | |

State | Published - Jan 1 1997 |