BH3NH3
		Boron, Nitrogen, and Deuterium
	Nuclear Quadrupole Coupling Constants
		in Borane Monoammoniate
	Table 1. Boron and Nitrogen nqcc's in BH3ND3 (MHz).     Calc. Expt. [1]     11B Xzz 2.532 2.550(7)   10B Xzz 5.256   14N Xzz - 2.255 - 2.169(4)
	The difference between calculated and experimental 11B nqcc's is 0.018 MHz (0.71 %).  For 14N, the difference is 86 kHz (3.9 %).
	In Table 2, the subscripts u,v,w refer to the coordinate axes defined in Table 4.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
	Table 2. Deuterium nqcc's in BD3ND3 (kHz).     Calc. BD Calc. ND     2H Xuu - 41.1 - 84.1 Xvv 108.7 193.1   Xww - 67.6 - 109.0 Xuv   43.1 115.7   Xxx - 52.6 - 126.0 Xyy - 67.6 - 109.0 Xzz 120.2 * 235.0 * ETA 0.125 - 0.072 Øz,u 75.04 70.07 Øu,XD 75.31 69.72 Øz,XD   0.27   0.35
	* An NMR study of solid BH3NH3 was undertaken by Penner, et al. [3]. These authors report for Xzz(BD) and Xzz(ND) respectively, 105(10) and 200(10) kHz assuming, for each, ETA = 0.
	Table 3. Structure parameters, rs [2] (Å and degrees).   BN 1.6576 BH 1.2160 NH 1.0140 NBH 104.69 BNH 110.28
	Table 4. Atomic coordinates, rs (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   B - 0.928072 0.0 0.0 H - 1.236436 - 1.176251 0.0 H - 1.236436 0.588126 ± 1.018664 N 0.729528 0.0 0.0 H 1.080989 0.951142 0.0 H 1.080989 - 0.475571 ± 0.823713
	[1] K.Vormann and H.Dreizler, Z.Naturforsch. 46a,1060(1991).
	[2] L.R.Thorne, R.D.Suenram, and F.Lovas, J.Chem.Phys. 78,167(1983).
	[3] G.H.Penner, Y.C.P.Chang, and J.Hutzal, Inorg.Chem. 38,2868(1999).
	ND3		CD3Cl		CD3Br		CD3CN
	BH3CO		(CH3)3NBH3		PF3BH3		HCC-CH3
	Table of Contents
	Molecules/Boron
	Molecules/Nitrogen
	Molecules/Deuterium
						BH3NH3.html
						Last Modified 12 Oct 2004