BH(NH2)2
		Boron and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Boranediamine
	Calculation was made here of the boron and nitrogen nqcc tensors in boranediamine on a substitution structure derived by Thorne and Gwinn [1].  These are shown below in Tables 1 and 2.  Structure parameters are shown in Table 3.
	In Tables 1 and 2, RSD is the residual standard deviation of the calibration of the computional model for calculation of the efg's/nqcc's.  See Boron, Nitrogen.
	Table 1. Boron nqcc's in BH(NH2)2 (MHz).     Calc. Expt.     11B Xaa - 1.291 Xbb - 1.714 Xcc 3.005   RSD 0.046 (2.1 %)   10B Xaa - 2.678 Xbb - 3.554   Xcc 6.232   RSD 0.102 (2.1 %)
	Table 2. 14N nqcc's in BH(NH2)2 (MHz).  Calc (1) = B3PW91/6-311+G(df,pd), Calc (2) = B3PW91/6-311+G(d,p).  See Nitrogen.     Calc (1) Calc (2) Expt.     Xaa 1.119 1.207 Xbb 2.269 2.326 Xcc - 3.388 - 3.533 Xab ± 0.695 ± 0.672   RSD 0.030 (1.3 %) 0.086 (3.8 %)
	Table 3. Molecular structure parameters, rs [1] (Å and degrees). BH 1.197(1) BN 1.414(1) NHc 1.000(1) NHt 1.002(2) NBN 122.4(1) BNHc 121.7(1) BNHt 123.8(2)
	[1]  L.R.Thorne and W.D.Gwinn, J.Am.Chem.Soc. 104(14),3822(1982).
	BH2NH2		BH3		BH2F		BH2Cl
	Table of Contents
	Molecules/Boron
	Molecules/Nitrogen
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						Last Modified 2 June 2016