title: Structures and aggregation of the methylamine-borane molecules, Me(n)H(3-n)N.BH(3) (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations.
abstract: The structures of the molecules methylamine-borane, MeH(2)N.BH(3), and dimethylamine-borane, Me(2)HN.BH(3), 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, Me(n)H(3-n)N.BH(3) (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 Me(n)H(3-n)N.BH(3) (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 Me(n)H(3-n)N 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.
authors.affiliation: Inorganic Chemistry Laboratory, University of Oxford, UK.
authors.forename: Simon
authors.initials: S
authors.lastname: Aldridge
authors.forename: Anthony J
authors.initials: AJ
authors.lastname: Downs
authors.forename: Christina Y
authors.initials: CY
authors.lastname: Tang
authors.forename: Simon
authors.initials: S
authors.lastname: Parsons
authors.forename: Michael C
authors.initials: MC
authors.lastname: Clarke
authors.forename: Russell D L
authors.initials: RD
authors.lastname: Johnstone
authors.forename: Heather E
authors.initials: HE
authors.lastname: Robertson
authors.forename: David W H
authors.initials: DW
authors.lastname: Rankin
authors.forename: Derek A
authors.initials: DA
authors.lastname: Wann