CH3-O-CH2I
	Iodine
	Nuclear Quadrupole Coupling Constants
		in gauche Iodomethyl Methyl Ether
	Calculation of the iodine nqcc's in gauche iodomethyl methyl ether was made here on the substitution structure of Hayashi et al. [1].  These are compared with the experimental nqcc's [1] in Tables 1-11.  Molecular structure parameters are given in Table 12.
	In Tables 1-11, 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.  Øz,CI (degrees) is the angle between the z-principal axis and the CI bond direction.  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, which may be taken as estimate of the uncertainty in the calculated nqcc's.
	Table 1. Iodine nqcc's in CH3-O-CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1097.9 - 1107.92(24) Xbb   296.6   303.255 * Xcc   801.2   804.665 * |Xab|   981.7  **   990.95(19)  ** |Xac|   291.6   305.19(73) |Xbc|   196.4   205.23(313)   RMS   7.2 (0.97 %) RSD 15.2 (1.23 %)   Xxx   780.4   788.76(239) Xyy   874.0   883.94(276) Xzz - 1654.4 - 1672.70(47) ETA 0.0565 Øz,CI   0.78
	* Calculated here from Xaa and Xbb - Xcc = - 501.41(19) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 2. Iodine nqcc's in CH3-O-CD2I (MHz).     Calc. Expt. [1]     127I Xaa - 1127.5 - 1138.03(17) Xbb   308.6   316.285 * Xcc   818.9   821.745 * |Xab|   974.4  **   981.50(30) ** |Xac|   243.5   258.66(142) |Xbc|   166.7   173.25   RMS   7.7 (1.02 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = - 505.46(17) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 3. Iodine nqcc's in CD3-O-CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1033.6 - 1042.35(40) Xbb   235.1   240.31 * Xcc   798.5   802.04 |Xab| 1023.7  ** 1031.36(33) ** |Xac|   288.2   306.69(54) |Xbc|   208.1   219.75(226)   RMS   6.2 (0.89 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = - 561.73(17) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 4. Iodine nqcc's in 13CH3-O-CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1081.0 - 1090.82(91) Xbb   280.9   287.305 * Xcc   800.1   803.515 * |Xab|   992.9  ** 1002.05(43) ** |Xac|   292.0   308.47(87) |Xbc|   200.1   203.04(910)   RMS   7.0 (0.97 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = - 516.21(49) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 5. Iodine nqcc's in CH3-18O-CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1107.5 - 1117.29(102) Xbb   314.7   321.53 * Xcc   792.8   795.76 * |Xab|   967.2  **   975.99(114) ** |Xac|   316.1   330.67(232) |Xbc|   206.0   229.13(864)   RMS   7.1 (0.95 %) RSD 15.2 (1.23 %)
	* Calculated here from Xaa and Xbb - Xcc = - 474.23(52) MHz.
	** Algebraic sign of the product XabXacXbc is negative.
	Table 6. Iodine nqcc's in CH3-O-13CH2I (MHz).     Calc. Expt. [1]     127I Xaa - 1107.8 - 1118.27(118) Xbb   301.7   308.205 * Xcc   806.1   810.065 * |Xab|   978.4 **   986.80(78) ** |Xac|   279.5   297.28(332) |Xbc|   188.4   207.76(1259)   RMS   7.5 (1.00 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = - 501.86(47) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 7. Iodine nqcc's in  (MHz). CH2D(7)-O-CH2I (MHz).  D(7)?  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1063.2 - 1076.71(120) Xbb   258.0   265.805 * Xcc   805.3   810.905 * |Xab| 1007.4  ** 1016.89(47) ** |Xac|   280.5   298.20(86) |Xbc|   196.7   194.21(1474)   RMS   9.6 (1.33 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = - 545.10(55) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 8. Iodine nqcc's in CH2D(8)-O-CH2I (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1074.5 - 1086.14(200) Xbb   275.2   281.065 * Xcc   799.3   805.075 * |Xab|   996.6  ** 1006.49(168) ** |Xac|   293.7   306.17(625) |Xbc|   202.3   188.67(2619)   RMS   8.2 (1.14 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = - 524.01(75) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 9. Iodine nqcc's in CH2D(9)-O-CH2I (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1088.4 - 1100.02(157) Xbb   293.8   302.385 * Xcc   794.5   797.635 * |Xab|   985.8  **   994.34(74) ** |Xac|   300.8   314.68(402) |Xbc|   204.3   209.82(1261)   RMS   8.5 (1.16 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb -  Xcc = - 495.25(66) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 10. Iodine nqcc's in CH3-O-CHD(5)I (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1111.7 - 1119.54(163) Xbb   287.7   293.00 * Xcc   824.0   826.54 * |Xab|   989.6  **   999.52(181) ** |Xac|   226.3   241.41(826) |Xbc|   160.2   124.02(4490)   RMS   5.6 (0.76 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = - 533.54(74) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 11. Iodine nqcc's in CH3-O-CHD(6)I (MHz).  See below for atomic numbering.     Calc. Expt. [1]     127I Xaa - 1113.9 - 1125.81(105) Xbb   315.2   323.96 * Xcc   798.7   801.85 * |Xab|   968.1   975.56(76) |Xac|   299.7   315.54(90) |Xbc|   197.2   203.27(1524)   RMS   8.7 (1.16 %) RSD 15.2 (1.23 %)
	* Calculated here from the experimental Xaa and Xbb - Xcc = - 477.89(52) MHz.
	** The algebraic sign of the product XabXacXbc is negative.
	Table 12.  Iodomethyl Methyl Ether.  Heavy atom structure parameters, rs [1] (Å and degrees/minutes).  The complete structure is given here in Z-matrix format.   IC(2) 2.197(1) C(2)O 1.375(3) OC(4) 1.420(4) IC(2)O 113o37'(18') C(2)OC(4) 114o09'(30') C(4)OC(2)I   72o05'(50')
	[1] M.Hayashi, Y.Morimoto, and N.Inada, J.Mol.Spectrosc. 171,328(1995); M.Fujitake and M.Hayashi, J.Mol.Spectrosc. 128,444(1988).
	g-CH2I-CH2F		CH3-CH2I		CH3-CHI-CH3		CH3I
	g-CH3-O-CH2Cl
	Table of Contents
	Molecules/Iodine
						CH3OCH2I.html
						Last Modified 9 Dec 2008