BH3NH3
		Boron and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Borane Monoammoniate
	Table 1. Boron and Nitrogen nqcc's in BH3ND3 (MHz).     Calc. Expt. [1]     11B Xzz 2.545 2.550(7)   10B Xzz 5.277   14N Xzz - 2.197 - 2.169(4)
	The difference between calculated and experimental 11B nqcc's is 0.005 MHz (0.52 %).  For 14N, the difference is 0.028 MHz (1.3 %).
	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 - 43.0 - 83.3 Xvv 114.0 195.8   Xww - 71.0 - 112.5 Xuv   46.2 121.5   Xxx - 55.6 - 128.8 Xyy - 71.0 - 112.5 Xzz 126.6 * 241.3 * ETA 0.121 - 0.067 Øz,u 74.76 69.47 Øu,XD 75.00 69.03 Øz,XD   0.24   0.44
	* An NMR study of solid BD3ND3 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, reSE [2] (Å and degrees).   BN 1.6453(1) BH 1.2058(3) NH 1.0101(3) NBH 105.00(2) BNH 110.97(2)
	Table 4. Atomic coordinates, reSE. (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   B - 0.922290 0.0 0.0 H - 1.234375 - 1.164713 0.0 H - 1.234375 0.582357 ± 1.008671 N 0.723010 0.0 0.0 H 1.084503 0.943199 0.0 H 1.084503 - 0.471599 ± 0.816834
	[1] K.Vormann and H.Dreizler, Z.Naturforsch. 46a,1060(1991).
	[2] J.Demaison, J.Liévin, A.Császár, and C.Gutle, J.Phys.Chem.A 112,4477(2008).
	[3] G.H.Penner, Y.C.P.Chang, and J.Hutzal, Inorg.Chem. 38,2868(1999).
	rs structure:  L.R.Thorne, R.D.Suenram, and F.Lovas, J.Chem.Phys. 78,167(1983).
	ND3		CD3Cl		CD3Br		CD3CN
	BH3CO		(CH3)3NBH3		PF3BH3		HCC-CH3
	Table of Contents
	Molecules/Boron
	Molecules/Nitrogen
	Molecules/Deuterium
						BH3NH3.html
						Last Modified 26 Oct 2008