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.
	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 = 1.1598 Å [5].   [b] ClC = 1.6290 Å and CN = 1.1606 Å [4].   Calc [a] Calc [b] Expt. / Ref.     14N Xzz - 3.592 - 3.571 - 3.62277(90)  [1]   35Cl Xzz - 82.77 - 82.74 - 83.27519(40)  [1] - 83.26(6)  [2]   - 82.84(14)  [3]   37Cl Xzz - 65.23 - 65.21 - 65.61(4)  [2] - 65.62(7)  [3]
	The difference between calculated [a] and experimental 14N nqcc's is 31 kHz (0.85 %).  For 35Cl, the difference is 0.50 MHz (0.61 %).  For 37Cl, it is 0.38 MHz (0.57 %).
	Table 2. Molecular structure parameters (Å). re [4] re [5]   ClC 1.6290 CN 1.1606 1.1589
	[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).
	HCN		FCN		BrCN
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
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						Last Modified 22 May 2003