HCCI
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Iodoethyne
	Table 1.  Iodine nqcc's in HCCI (MHz).  Deuterium nqcc's in DCCI.  Calculation was made on re [3] structure.  Calc. = B1LYP/6-311G(df,p) for I, B3LYP/6-31G(df,3p) for D.        Calc. Expt. [1,2]     127I Xzz - 2221.1 - 2254.284(15) [1] 2H Xzz 0.213 0.2095(32) [2]
	Table 2.  HCCI Molecular structure parameters, re [3] (Å). HC 1.0624 CC 1.2058 CI 1.9891
	[1] U.Andresen, N.Heineking, and H.Dreizler, J.Mol.Spectrosc. 137,296(1989).
	[2] N.Heineking, M.Andolfatto, C.Kruse, W.Eberstein, and H.Dreizler, Z.Naturforsch. 43a,755(1988).
	[3] J.Demaison, L.Margulès, and J.E.Boggs, Struct.Chem. 14,159(2003).
	E.Schäfer and J.J.Christiansen, J.Mol.Struct. 97,101(1983).  eQq = -2250.6(55) MHz
	H.Sarkkinen, J.Mol.Spectrosc. 226,45(2004).  Partial re structure: CH(assumed) = 1.0591 Å, CC = 1.21767(7) Å, and CI = 1.97964(5) Å.  On this structure, eQq (calculated) is -2199.9 MHz.
	HCCCl		HCCBr		FCCI		ClCCI
	Table of Contents
	Molecules/Iodine
						HCCI.html
						Last Modified 1 Jan 2009