CH3CH2I
	Iodine
	Nuclear Quadrupole Coupling Constants
		in Ethyl Iodide
	Calculation of the iodine nqcc's in ethyl iodide was made here on the substitution structure of Inagusa et al. [1].  These are compared with the experimental nqcc's [1,2] in Tables 1-8.  Molecular structure parameters are given in Table 9.
	In Tables 1 - 8, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of average experimental nqcc).  RSD is the residual standard deviation of calibration of the B1LYP/6-311G(df,p) model for calculation of the nqcc's.
	Table 1. Iodine nqcc's in CH3CH2I (MHz).     Calc. Expt. [2]     127I Xaa - 1468.9 - 1478.111 Xbb   562.4   564.464 Xcc   906.5   913.648 |Xab|   887.2   896.38   RMS   6.8 (0.69 %) RSD 15.2 (1.23 %)   Xxx   906.5 Xyy   895.4 Xzz - 1801.8 ETA - 0.0062 Øz,a   20.57 Øa,CI   19.70 Øz,CI     0.86
	Table 2. Iodine nqcc's in CH3CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1468.9 - 1478.06(39) Xbb   562.4   564.56 * Xcc   906.5   913.50(26) |Xab|   887.2   895.75(121)   RMS   6.8 (0.69 %) RSD 15.2 (1.23 %)   Xxx   906.5   913.50(26) Xyy   895.4   901.71(81) Xzz - 1801.8 - 1815.22(85) ETA - 0.0062 - 0.0065(6) Øz,a   20.57   20.63 Øa,CI   19.70   19.70 Øz,CI     0.86     0.93
	* Calculated here from the zero trace condition and the experimental Xaa and Xcc = Xyy.  This comment applies also to the following Tables 3 - 6 and 8.
	Table 3. Iodine nqcc's in 13CH3CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1456.1 - 1465.33(27) Xbb   549.6   551.53 Xcc   906.5   913.80(20) |Xab|   901.6   911.12(57)   RMS   6.9 (0.70 %) RSD 15.2 (1.23 %)
	Table 4. Iodine nqcc's in CH313CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1481.2 - 1490.85(23) Xbb   574.8   577.14 Xcc   906.5   913.71(16) |Xab|   872.8   882.56(89)   RMS   7.1 (0.71 %) RSD 15.2 (1.23 %)
	Table 5. Iodine nqcc's in CH3CD2I (MHz).     Calc. Expt. [1]     127I Xaa - 1516.3 - 1525.13(26) Xbb   609.8   612.88 Xcc   906.5   912.25(17) |Xab|   829.8   835.93(70)   RMS   6.3 (0.62 %) RSD 15.2 (1.23 %)
	Table 6. Iodine nqcc's in s-CH2DCH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1468.0 - 1476.38(23) Xbb   561.6   562.87 Xcc   906.5   913.51(14) |Xab|   888.2   898.44(17)   RMS   6.3 (0.64 %) RSD 15.2 (1.23 %)
	Table 7. Iodine nqcc's in a-CH2DCH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1438.3 - 1447.01(27) Xbb   532.8   534.50 * Xcc   905.6   912.51 * |Xab|   920.0 **   930.21(76) |Xac|     43.5 |Xbc|     18.1   RMS   6.5 (0.67 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb -  Xcc = -378.02(20) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 8. Iodine nqcc's in CD3CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1414.0 - 1420.96(23) Xbb   507.5   507.95 Xcc   906.5   913.01(13) |Xab|   946.4   956.04(60)   RMS   5.5 (0.58 %) RSD 15.2 (1.23 %)
	Table 8.  Ethyl Iodide.  Molecular structure parameters, rs [1] (Å and degrees/minutes).  Structure in Z-Matrix format is given here.    Point Group Symmetry Cs CI 2.151(1) CC 1.521(1) CCI 111o37' CH 1.086(1) HCI 104o50' HCC 112o34' HCH 109o51' CHs 1.093 (ass.) CHa 1.093(1) CCHs 108o36' CCHa 110o48' HsCHa 109o19' HaCHa 107o56'
	[1] T.Inagusa, M.Fujitake, and M.Hayashi, J.Mol.Spectrosc. 128,456(1988).
	[2] D.Boucher, A.Dubrulle, and J.Demaison, J.Mol.Spectrosc. 84,375(1980).
	J.Gripp and H.Dreizler, Z.Naturforsch. 43a,971(1988).  Xaa = - 1478.058(7), Xbb = 564.413(5), Xcc = 913.644(5), and |Xab| = 896.31(14) MHz.
	T.Kasuya and T.Oka, J.Phys.Soc. Japan 15,296(1960).  Xaa = - 1481.9(5), Xbb = 584(10), Xcc = 893(10), and |Xab| = 885(50) MHz.
	CH3CH2Cl		CH3CH2Br		HCC-CH2I		CH3I
	Table of Contents
	Molecules/Iodine
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						Last Modified 23 March 2009