ClSCN
		Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Chlorine Thiocyanate
	An "adjusted ro" structure of ClSCN was derived by Durig et al. [1].  "approximate Cl nuclear quadrupole coupling constants" were determined by Richards et al. [2].  Calculations of the chlorine and nitrogen nqcc tensors were made here on this structure.  These are given in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Tables 1 and 2, 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 y-axis is chosen coincident with the c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the computational model for calculation of the nqcc's.
	Table 1.  Chlorine nqcc's in ClSCN (MHz).     Calc. Expt. [2]   35Cl Xaa - 29.62 - 36.(4) Xbb - Xcc - 67.82 - 65(1) Xbb - 19.10   Xcc 48.72 |Xab| 64.32   RSD 0.49 (1.1 %)   Xxx 40.18 Xyy 48.72 Xzz - 88.89 ETA 0.0961 Øz,a 42.66 Øa,SCl 43.57 Øz,SCl   0.91   37Cl Xaa - 24.38 Xbb - 14.01 Xcc 38.39 |Xab| 50.59   RSD 0.44 (1.1 %)
	Table 2.  Nitrogen nqcc's in ClSCN (MHz).     Calc. Expt.   14N in Xaa - 2.063 35Cl species Xbb 1.270   Xcc 0.793 |Xab| 3.491   RSD 0.030 (1.3 %)   Xxx 3.472 Xyy 0.793 Xzz - 4.264 ETA - 0.628 Øz,a 32.24 Øa,CN 31.23 Øz,CN   1.01   14N in Xaa - 1.990 37Cl species Xbb 1.197 Xcc 0.793 |Xab| 3.524   RSD 0.030 (1.3 %)
	Table 3.  ClSCN Molecular Structure, ro [1]				ClS = 2.023(5) Å
					SC = 1.694(3) Å
					CN = 1.156(3) Å
					ClSC = 99.6(5)o
					SCN = 174.4(5)o
	[1] J.R.Durig, C.Zheng, H.Deeb, J.Mol.Struct. 784,78(2006).
	[2] R.J.Richards, R.W.Davis, and M.C.L.Gerry, J.Chem.Soc. Chem.Commun. 915(1980).
	BrSCN	ClSF	SCl2	CH3SCl	O=SCl2	ClSSCl
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
						ClSCN.html
						Last Modified 22 Dec 2011