XCCCN, X = Cl, Br, I
		Chlorine, Bromine, Iodine, and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Halocyanoacetylene
	Calculation was made of nitrogen, chlorine, bromine, and iodine nqcc's in the respective  halocyanoacetylenes on the substitution structures of Bjorvatten [1], and on the ab initio (CCSD(T)/cc-pVQZ + offset) equilibrium structures of Demaison et al. [2].
	Table 1. Nitrogen and Chlorine nqcc's in ClCCCN (MHz).  Calculation was made on (a) rs and (b) re structures.       Calc. Expt. [1]     14N Xzz - 4.295  (a) - 4.282  (b)   35Cl Xzz - 79.72  (a) - 75(4) - 79.69  (b)   37Cl Xzz - 62.83  (a) - 62(3) - 62.81  (b)
	Table 2. Nitrogen and Bromine nqcc's in BrCCCN (MHz).  Calculation was made on (a) rs and (b) re structures.       Calc. Expt. [1]     14N Xzz - 4.315  (a) - 4.286  (b)   79Br Xzz 666.89  (a) 660(6) 660.32  (b)   81Br Xzz 557.16  (a) 550(5) 551.68  (b)
	Table 3. Nitrogen and Iodine nqcc's in ICCCN (MHz).  Calculation was made on (a) rs and (b) re structures.       Calc. Expt. [1]     14N Xzz - 4.309  (a) - 4.291  (b)   127I Xzz - 2277.8  (a) - 2310(10) - 2262.6  (b)
	Table 4.  XCCCN, X = Cl, Br, I.  Structure parameters, rs [1] and re [2] (Å).   Cl   Br    I rs [1] X-C 1.6245 1.7858 1.9846 C=C 1.2090 1.2041 1.2070 C-C 1.3690 1.3699 1.3702 C=N 1.1602 1.1593 1.1604   re [2] X-C 1.6242 1.7785 1.9788 C=C 1.2065 1.2081 1.2109 C-C 1.3740 1.3741 1.3742 C=N 1.1611 1.1613 1.1615
	[1] T.Bjorvatten, J.Mol.Struct. 20,75(1974).
	[2] J.Demaison, L.Margulès, and J.E.Boggs, Struct.Chem. 14,159(2003).
	P.R.Varadwaj, Spectrochim. Acta A 65,874(2006).
	P.R.Varadwaj and P.R.Bangal, J.Mol.Struct. THEOCHEM 730,23(2005).
	HCCCN		HCCCl		HCCBr		HCCI
	FCCCN		FCCCl		FCCBr		FCCI
	Table of Contents
	Molecules/Nitrogen
	Molecules/Chlorine
	Molecules/Bromine
	Molecules/Iodine
						XCCCN.html
						Last Modified 10 Dec 2008