Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

S. Aldridge; A.J. Downs; C.Y. Tang; S. Parsons; M.C. Clarke; R.D.L. Johnstone; H.E. Robertson; D.W.H. Rankin; D.A. Wann

doi:10.1021/ja807545p

Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

S. Aldridge, A.J. Downs, C.Y. Tang, S. Parsons, M.C. Clarke, R.D.L. Johnstone, H.E. Robertson, D.W.H. Rankin, D.A. Wann

Chemistry

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Abstract

The structures of the molecules methylamine-borane, MeH • BH, and dimethylamine-borane, MeHN• BH, 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, MeH N • BH (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 MeHN• BH (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 HN 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.

Original language	English
Pages (from-to)	2231-2243
Number of pages	13
Journal	Journal of the American Chemical Society
Volume	131
Issue number	6
Early online date	26 Jan 2009
DOIs	https://doi.org/10.1021/ja807545p
Publication status	Published - 18 Feb 2009

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Aldridge, S., Downs, A. J., Tang, C. Y., Parsons, S., Clarke, M. C., Johnstone, R. D. L., Robertson, H. E., Rankin, D. W. H., & Wann, D. A. (2009). Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations. Journal of the American Chemical Society, 131(6), 2231-2243. https://doi.org/10.1021/ja807545p

@article{44863641bc344cd28e0e36ddfc37d692,

title = "Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (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 • BH, and dimethylamine-borane, MeHN• BH, 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, MeH N • BH (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 MeHN• BH (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 HN 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.",

author = "S. Aldridge and A.J. Downs and C.Y. Tang and S. Parsons and M.C. Clarke and R.D.L. Johnstone and H.E. Robertson and D.W.H. Rankin and D.A. Wann",

year = "2009",

month = feb,

day = "18",

doi = "10.1021/ja807545p",

language = "English",

volume = "131",

pages = "2231--2243",

journal = "Journal of the American Chemical Society",

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Aldridge, S, Downs, AJ, Tang, CY, Parsons, S, Clarke, MC, Johnstone, RDL, Robertson, HE, Rankin, DWH & Wann, DA 2009, 'Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations', Journal of the American Chemical Society, vol. 131, no. 6, pp. 2231-2243. https://doi.org/10.1021/ja807545p

Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations. / Aldridge, S.; Downs, A.J.; Tang, C.Y. et al.
In: Journal of the American Chemical Society, Vol. 131, No. 6, 18.02.2009, p. 2231-2243.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

AU - Aldridge, S.

AU - Downs, A.J.

AU - Tang, C.Y.

AU - Parsons, S.

AU - Clarke, M.C.

AU - Johnstone, R.D.L.

AU - Robertson, H.E.

AU - Rankin, D.W.H.

AU - Wann, D.A.

PY - 2009/2/18

Y1 - 2009/2/18

N2 - The structures of the molecules methylamine-borane, MeH • BH, and dimethylamine-borane, MeHN• BH, 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, MeH N • BH (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 MeHN• BH (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 HN 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.

AB - The structures of the molecules methylamine-borane, MeH • BH, and dimethylamine-borane, MeHN• BH, 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, MeH N • BH (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 MeHN• BH (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 HN 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.

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SP - 2231

EP - 2243

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 6

ER -

Structures and aggregation of the methylamine-borane molecules, Me HN BH3 (n = 1-3), studied by X-ray diffraction, gas-phase electron diffraction, and quantum chemical calculations

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