CCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Dichloromethylene
	In Tables 1-3, 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 computational model residual standard deviation. Subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor. Ø (degrees) is the angle between its subscripted parameters.
	Table 1. 35Cl nqcc's in C35Cl2 (MHz).   Calc. Expt. [1,2]   35Cl Xaa - 23.02 - 22.859 Xbb 18.66 17.319(1) Xcc   4.36   5.540(1) |Xab| 46.46 46.2(2)     RMS 1.04 (6.8 %) RSD 0.49 (1.1 %)     Xxx 48.74 47.6(1) Xyy   4.36   5.540(1) Xzz - 53.10 - 53.1(1) ETA - 0.836 Øz,b* 57.08 56.8 ** Øb,CCl 54.674 54.674 ** Øz,CCl   2.41   2.1 **
	*The b-axis coincides with the bisector of the ClCCl angle.  ** Calculated here.
	Table 2. Chlorine nqcc's in C35Cl37Cl (MHz).   Calc. Expt. [1]   35Cl Xaa - 22.74 - 22.594 Xbb 18.38 17.055(14) Xcc   4.36   5.539(23) |Xab| 46.59 47.7(11)     RMS 1.03 (6.8 %) RSD 0.49 (1.1 %)     37Cl Xaa - 18.36 - 18.238 Xbb 14.93 13.845(17) Xcc   3.43   4.393(28) |Xab| 36.52 37.6(9)   RMS 0.84 (6.9 %) RSD 0.44 (1.1 %)
	Table 3. 37Cl nqcc's in C37Cl2 (MHz).   Calc. Expt. [1]   37Cl Xaa - 18.14 - 18.014 Xbb 14.71 13.653(1) Xcc   3.43   4.361(3) |Xab| 36.62 37.2(3)     RMS 0.82 (6.8 %) RSD 0.44 (1.1 %)     Xxx 38.42 38.2(1) Xyy   3.43   4.361(3) Xzz - 41.58 - 42.6(1) ETA - 0.842 Øz,b* 57.08 56.5 ** Øb,CCl 54.674 54.674 ** Øz,CCl   2.41   1.8 **
	*The b-axis coincides with the bisector of the ClCCl angle.  ** Calculated here.
	Molecular Structure Parameters, ro [1]					CCl = 1.7141 Å
						ClCCl = 109.349o
	[1] T.Pancur, K.Brendel, N.Hansen, H.Mäder, V.Markov, and F.Temps, J.Mol.Spectrosc. (2005).
	[2] N.Hansen, H.Mäder, and F.Temps, Phys.Chem.Chem.Phys., 3,50 (2001).
	CH2Cl2		CF2Cl2		O=CCl2		H2C=CCl2
	S=CCl2
	Table of Contents
	Molecules/Chlorine
						CCl2.html
						Last Modified 5 July 2005