CH2I
		Iodine
	Nuclear Quadrupole Coupling Constants
		in the Iodomethyl Radical
	Calculation was made of the iodine nqcc tensors in the iodomethyl radical on a U-CCSD(T) ab initio structure.  These are compared with the experimental nqcc's of Bailleux [1] in Table 1.  Structure parameters are given in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor.  ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz, where x,y,z are principal axes of the nqcc tensor.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the iodine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's - uncertainities in the structure notwithstanding.
	Table 1.  Iodine nqcc's in CH2I Radical (MHz).  Calculation was made on the ab initio structure.     Calc.  Expt. [1]     127I Xaa - 1737.9 - 1745.0218(26) Xbb 1084.2 1089.5756(57) Xcc   653.7   655.4462(57) ETA - 0.248   RMS   5.3 (0.45 %) RSD 15.2 (1.23 %)
	Table 2.  Iodomethyl Radical.  Molecular structure parameters, ab initio [2] (Å and degrees).   CI 1.0775 CH 2.0500 ICH 118.4
	[1] S.Bailleux, P.Kania, J.Skřínský, T.Okabayashi, M.Tanimoto, T.Matsumoto, and H.Ozeki, J.Phys.Chem. A, 114,4776(2010); S.Bailleux, P.Kania, H.Ozeki, T.Okabayashi, T.Matsumoto, and M.Tanimoto, Poster B4, 30th International Conference on Free Radicals, July 25-30, 2009, Savonilinna, Finland.
	[2] D.Duflot and J.P.Flament, cited as "Private Communication" in ref. [1].
	CH2Cl		CH2Br
	Table of Contents
	Molecules/Iodine
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						Last Modified 17 July 10