CH3-CHI-CH3
	Iodine
	Nuclear Quadrupole Coupling Constants
		in Isopropyl Iodide
	Calculation of the iodine nqcc's in isopropyl iodide (2-Iodopropane) was made here on the substitution structure of Ikeda et al. [1].  These are compared with the experimental nqcc's [1,2] in Tables 1-12.  Molecular structure parameters are given in Table 13.
	In Tables 1-12, 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. 127I nqcc's in CH3-CHI-CH3 (MHz).   Calc. Expt. [1] Expt. [2]   Xaa - 1631.3 - 1626.36(49) - 1626.155(5) Xbb   880.8   883.81 *   883.912(3) Xcc   750.5   742.55 *   742.243(3) |Xac|   533.6   534.73(58)   534.92(1) RMS   5.7 (0.52 %)   5.9 (0.54 %) RSD 15.2 (1.23 %) 15.2 (1.23 %) Xxx   880.8   883.81(98)   883.912(3) Xyy   864.6   857.67(120)   857.456(6) Xzz - 1745.4 - 1741.47(75) - 1741.368(7) ETA - 0.0093 - 0.0150(12) Øz,a   12.07   12.15 12.1524(3) Øa,CI   11.29   11.17 Øz,CI     0.78     0.98
	* Calculated here from Xaa and Xbb - Xcc = 141.25(98) MHz.
	Table 2. Iodine nqcc's in 13CH3-CHI-CH3 (MHz).     Calc. Expt. [1]     127I Xaa - 1629.4 - 1623.89(68) Xbb   880.2   882.99 * Xcc   749.2   740.90 * |Xab|     40.9 ** |Xac|   536.4   541.38(91) |Xbc|       8.8   RMS   6.0 (0.55 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = 142.09(140) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 3. Iodine nqcc's in CH3-13CHI-CH3 (MHz).     Calc. Expt. [1]     127I Xaa - 1634.3 - 1629.67(57) Xbb   880.8   884.48 * Xcc   753.4   745.19 * |Xac|   526.9   528.30(148)   RMS   5.8 (0.54 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = 139.28(114) MHz.
	Table 4. Iodine nqcc's in CH3-CDI-CH3 (MHz).     Calc. Expt. [1]     127I Xaa - 1642.3 - 1637.57(62) Xbb   880.8   883.75 * Xcc   761.5   753.82 * |Xac|   508.4   506.24(55)   RMS   5.4 (0.50 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = 129.93(112) MHz.
	Table 5. Iodine nqcc's in CH2D(7)-CHI-CH3 (MHz).  D(7)?  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1631.2 - 1626.36(95) Xbb   879.8   881.80 * Xcc   751.4   744.56 * |Xab|     50.7 ** |Xac|   531.4   528.75(184) |Xbc|     10.6   RMS   5.0 (0.46 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = 137.24(174) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 6. Iodine nqcc's in CH2D(9)-CHI-CH3 (MHz).  D(9)?  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1618.2 - 1611.07(105) Xbb   879.5   880.64 * Xcc   738.7   730.43 * |Xab|     57.0 ** |Xac|   559.0   568.46(132) |Xbc|     13.3   RMS   6.3 (0.59 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 150.21(169) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 7. Iodine nqcc's in CH2D(11)-CHI-CH3 (MHz).  D(11)?  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1631.4 - 1627.37(89) Xbb   879.6   883.50 * Xcc   751.9   743.87 * |Xab|     56.4 ** |Xac|   530.3   537.93(162) |Xbc|     11.9   RMS   5.7 (0.52 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 139.62(158) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 8. Iodine nqcc's in CHD2(9,11)-CHI-CH3 (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1617.4 - 1612.90(158) Xbb   876.1   880.73 * Xcc   741.3   732.17 * |Xab|   108.5 ** |Xac|   553.1   565.33(236) |Xbc|     24.5   RMS   6.4 (0.60 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 148.56(281) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 9. Iodine nqcc's in CHD2(7,9)-CHI-CH3 (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1616.6 - 1612.95(159) Xbb   876.5   878.77 * Xcc   740.2   734.18 * |Xab|   104.0 ** |Xac|   555.6   561.14(261) |Xbc|     23.5   RMS   4.3 (0.40 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb -  Xcc = 144.59(266) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 10. Iodine nqcc's in CHD2(7,11)-CHI-CH3 (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1629.1 - 1625.26(151) Xbb   876.5   879.90 * Xcc   752.6   745.36 * |Xab|   104.5 ** |Xac|   528.3   544.26(261) |Xbc|     21.9   RMS   5.1 (0.47 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 134.54(222) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 11. Iodine nqcc's in CD3-CHI-CH3 (MHz).      Calc. Expt. [1]     127I Xaa - 1613.9 - 1609.25(63) Xbb   871.4   874.26 * Xcc   742.4   734.99 * |Xab|   153.2 ** |Xac|   550.1   560.08(212) |Xbc|     34.1   RMS   5.3 (0.50 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 139.27(104) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 12. Iodine nqcc's in CD3-CHI-CD3 (MHz).     Calc. Expt. [1]     127I Xaa - 1614.3 - 1609.13(85) Xbb   880.8   882.68 * Xcc   733.4   726.45 * |Xac|   570.1   566.29(220)   RMS   5.1 (0.49 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = 156.23(139) MHz.
	Table 13.  Isopropyl Iodide.  Selected structure parameters, rs [1] (Å and degrees/minutes).   Point Group Symmetry Cs CI 2.167(2) CC 1.517(5) CCC 113o25'(45') CCI 109o44'(17') CH(3) 1.090(4) HCI 103o01'(19') CCH(3) 110o11'(37') The complete structure is given here in Z-matrix format.
	[1] C.Ikeda, T.Inagusa, and M.Hayashi, J.Mol.Spectrosc. 135,334(1989).
	[2] J.Gripp and H.Dreizler, Z.Naturforsch. 45a,715(1990).
	P.Groner, Y.S.Li, and J.R.Durig, J.Mol.Spectrosc. 72,20(1978).
	CH3-CHCl-CH3		CH3-CHBr-CH3		HCC-CH2I		CH3I
	Table of Contents
	Molecules/Iodine
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						Last Modified 9 Dec 2008