ClCN
		Nitrogen and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Cyanogen Chloride
	Nitrogen and chlorine nqcc's were measured in cyanogen chloride by Reinartz, Meerts, and Dymanus [1] and Cogley, Fry, and Kukolich [2]; chlorine nqcc's by Varadwaj, et al. [3].  An equilibrium structure was determined by Cazzoli, Favero, and Delgi Esposti [4].  Le Guennec et al. [5] recommend a CN bond length somewhat shorter than that given by Cazzoli et al.  An equilibrium structure was previously determined by Wiffen [6].  Calculation of the nqcc's was made on these structures.  These are compared with the experimental nqcc's in Table 1.
	Table 1. Nitrogen and Chlorine nqcc's in ClCN (MHz).     Calculation was made on the following equilibrium structures:   (a) ClC = 1.6290 Å [4] and CN = 1.1589 Å [5].   (b) ClC = 1.6290 Å and CN = 1.1606 Å [4].   (c) ClC = 1.62995 Å and CN = 1.15923 Å [6].   Calc. Expt. / Ref.     14N Xzz - 3.592  (a) - 3.62277(90)  [1] - 3.571  (b) - 3.588  (c)   35Cl Xzz - 82.77  (a) - 83.27519(40)  [1] - 82.74  (b) - 83.26(6)  [2]   - 82.88  (c) - 82.84(14)  [3]   37Cl Xzz - 65.23  (a) - 65.61(4)  [2] - 65.21  (b) - 65.62(7)  [3] - 65.32  (c)
	Table 2. Molecular structure parameters (Å). re [4] re [5] re [6]   ClC 1.6290 1.62995 CN 1.1606 1.1589 1.15923
	[1] J.M.L.J.Reinartz, W.L.Meerts, and A.Dymanus, Chem.Phys. 45,387 (1980).
	[2] C.D.Cogley, H.A.Fry, and S.G.Kukolich, J.Mol.Spectrosc. 75,447 (1979).
	[3] P.R.Varadwaj, P.R.Bangal, and A.I.Jaman, J.Mol.Struct. 780-781,17(2006).
	[4] G.Cazzoli, P.G.Favero, and C.DelgiEsposti, Chem.Phys.Lett. 50,336 (1977).
	[5] M.LeGuennec, G.Wlodarczak, W.D.Chen, R.Bocquet, and J.Demaison, J.Mol.Spectrosc. 153,117(1992).
	[6] D.H.Whiffen, Spectrochim. Acta A 34,1173(1978).
	HCN		FCN		BrCN		ICN
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
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						Last Modified 23 Nov 2008