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Study of the N−H···H−B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction

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Contribution from the Yale Chemistry Department, 225 Prospect Street, New Haven Connecticut 06520-8107, Department of Physics, Stockholm University, Box 6730, S-113 85 Stockholm, Sweden, and Chemistry Department, Brookhaven National Laboratory, P.O. Box 5000, Upton, New York 11973-5000
Cite this: J. Am. Chem. Soc. 1999, 121, 27, 6337–6343
Publication Date (Web):June 24, 1999
https://doi.org/10.1021/ja9825332
Copyright © 1999 American Chemical Society
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Abstract

Boraneamines tend to have close N−Hδ+···δ-H−B contacts as a result of the intermolecular interaction of the NH proton with the BH bond by a novel type of hydrogen bond (the dihydrogen bond). A CSD structural search provides characteristic metric data for the interaction:  the H···H distance is in the range 1.7−2.2 Å, and the N−H···H group tends to be linear while B−H···H tends to be bent. The reported X-ray structure of BH3NH3 seemed to provide a singular exception in having bent N−H···H and linear B−H···H. Our neutron diffraction structure of BH3NH3 now shows that the B and N atoms must be reversed from the assignment previously published. With the correct assignment we find the expected bent B−H···H and linear N−H···H arrangement in the closest intermolecular N−H···H−B interaction (dHH = 2.02 Å).

*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

†

 Brookhaven National Laboratory.

‡

 Stockholm University.

§

 Yale Chemistry Department.

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Experimental details, listings of atomic coordinates and displacement parameters, and a listing of bond distances and angles, all with their esd's. This material is available free of charge via the Internet at http://pubs.acs.org.

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