CH3BCl2
		Boron and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Dichloromethylborane
	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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Table 1. Boron nqcc's in CH3B35Cl2 (MHz).  Calculation was made on ro structure [1].     Calc. Expt.     11B Xaa - 0.549 Xbb - 2.876 Xcc 3.426 |Xbc| 0.007
	Table 2.  35Cl nqcc's in CH311B35Cl2 (MHz).  Calculation was made on ro structure [1].     Calc. Expt. [1]     35Cl Xaa - 20.85 - 21.14 * Xbb 14.56 12.59 * Xcc   6.29   8.55(51) Xab ± 30.93 Xac ± 0.04 Xbc   0.68   RMS 1.74 (12. %) RSD 0.49 (1.1 %)   Xxx 32.50 Xyy   6.28 Xzz - 38.79 ETA - 0.676 Øz,BCl 1.2
	* Calculated here from the Xcc and Xaa - Xbb = -33.73(36) MHz.
	Table 3. Molecular structure parameters, ro [1] (Å and degrees). CH 1.103(7) CB 1.557(5) BCl 1.753(5) HCH 108.5(5) BCH 110.4 ClBCl 117.5(5)
	[1] S.D.Hubbard and A.P.Cox, J.Mol.Spectrosc. 115,188(1986).
	CH3BF2		HBCl2		CH3BBr2
	Table of Contents
	Molecules/Boron
	Molecules/Chlorine
						CH3BCl2.html
						Last Modified 15 Sept 2015