CH2Br
		Bromine
	Nuclear Quadrupole Coupling Constants
		in the Bromomethyl Radical
	79Br and 81Br nqcc tensors in the bromomethyl radical have been determined by Ozeki et al. [1] and, previously, by Bailleux et al. [2]  A partial ro structure was derived by the latter.
	Calculation was made here of the nqcc tensors on the parial ro molecular structure.  These are compared with the experimental nqcc's 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.  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/TZV(3df,3p) model for calculation of the bromine nqcc's.
	Table 1.  Bromine nqcc's in the CH2Br radical (MHz).  Calculation was made on the parial ro molecular structure.     Calc. Expt. [1]     79Br Xaa 515.61 518.3387(39) Xbb - 325.23 - 325.558 * Xcc - 190.38 - 192.780 *   RMS 2.11 (0.61 %) RSD 1.58 (0.39 %)   81Br Xaa 430.78 433.0193(45) Xbb - 271.72 - 271.15 ** Xcc - 159.05 - 161.86 **   RMS 2.10 (0.73 %) RSD 1.38 (0.40 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = -132.778(56) MHz.
	** Calculated here from the experimental Xaa and Xbb - Xcc = -109.29(53) MHz.
	Table 2.  Bromomethyl Radical.  Molecular structure parameters partial ro [2].  Angle HCH is assumed.  (Å and degrees). BrC 1.848 CH 1.087 HCH 124.5
	[1] H.Ozeki, T.Okabayashi, M.Tanimoto, S.Saito, and S.Bailleux, J.Chem.Phys. 127,224301(2007).
	[2] S.Bailleux, P.Dréan, Z.Zelinger, S.Civiš, H.Ozeki, and S.Saito, J.Chem.Phys. 122,134302(2005).
	OBrO		NBr
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	Molecules/Bromine
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						Last Modified 31 Jan 2009