FCCI
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Fluoroiodoacetylene
	Table 1.  Iodine nqcc's in FCCI (MHz).  Calc = B1LYP/6-311G(df,p).  Calculation was made on re [2] structure.     Calc. Expt. [1]     127I Xzz - 2299.8 - 2417(13)
	The difference between calculated and experimental nqcc's is 117 MHz (4.8 %).
	Table 2.  FCCI Molecular structure parameters, ab initio re [2] (Å). FC 1.2772 CC 1.1993 CI 1.9879
	[1] T.Hirao, T.Okabayashi, and M.Tanimoto, J.Mol.Spectrosc. 162,358(1993).
	[2] J.Demaison, L.Margulès, and J.E.Boggs, Struct.Chem. 14,159(2003).
	HCCCl		HCCBr		HCCI		ClCCI
	Table of Contents
	Molecules/Iodine
						FCCI.html
						Last Modified 10 Dec 2008