B2H5Cl
		Boron and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Chlorodiborane
	In Tables 1 and 2, the subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.
	Table 1. Boron nqcc's in B2H535Cl (MHz).     Calc. Expt.     11B(1) Xaa - 0.730 Xbb - 1.848 Xcc 2.579 |Xab| 1.234   11B(2) Xaa 0.156 Xbb - 2.129   Xcc 1.972 |Xab| 0.175
	Table 2.  Chlorine nqcc's in 11B2H5Cl (MHz).     Calc. Expt. [1]     35Cl Xaa - 31.63 - 32.1(8) Xbb 16.16 16.3(1) Xcc 15.47 15.8(5) |Xab| 27.80   RMS 0.3   (1.6 %) RSD 0.49 (1.1 %)   Xxx 28.92 Xyy 15.47 Xzz - 44.39 ETA - 0.303 Øz,a 24.66 Øa,BCl 25.6 Øz,BCl   0.9   37Cl Xaa - 25.04 Xbb 12.85 Xcc 12.19 |Xab| 21.81
	Table 3. Molecular structure parameters, rs [1] (Å and degrees). BB 1.776 B(2)Cl 1.766 BHt 1.196 [2] Hb ... Hb 2.03 BBCl 121.1 BBHt 119.9 [2]
	[1] M.Sugie, H.Takeo, and C.Matsumura, J.Mol.Struct. 131,225(1985).
	[2] A.C.Ferguson and C.D.Cornwell, J.Chem. Phys. 53,1851(1970).
	B2H6		B2H5Br		B2H5NH2
	Table of Contents
	Molecules/Boron
	Molecules/Chlorine
						B2H5Cl.html
						Last Modified 31 Oct 2008