gg-trans-CH2Cl-CH2-CH2I
		Chlorine and Iodine
	Nuclear Quadrupole Coupling Constants
	in gg-trans-1-Chloro-3-Iodopropane
	Calculation of the Cl and I nqcc tensors in gg-trans-1-chloro-3-iodopropane (Cl and I are trans) was made here on a molecular structure given by MP2/6-311+G(d,p) with approximate equilibrium C-C, CF, and CH bond lengths.  These nqcc's are given in Tables 1 - 3.  Structure parameters are given in Table 4, rotational constants in Table 5.
	In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1. 35Cl nqcc's in gg-trans-CH235Cl-CH2-CH2I (MHz).  Calculation was made on an MP2/6-311+G(d,p) optimized molecular structure with empirically corrected C-C, CF, and CH bond lengths.     Calc.   Expt.     35Cl Xaa   6.21 Xbb   1.23 Xcc - 7.44 Xab 32.50 * Xac 35.20 Xbc - 37.89   RSD 0.49 (1.1 %)   Xxx 34.66 Xyy 36.32 Xzz - 70.97 ETA 0.0234 Øz,CCl 0.76
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2. 127I nqcc's in gg-trans-CH235Cl-CH2-CH2I (MHz).  Calculation was made on an MP2/6-311+G(d,p) optimized molecular structure with empirically corrected C-C, CF, and CH bond lengths.     Calc.   Expt.     127I Xaa - 647.7 Xbb   229.3 Xcc   418.4 Xab - 1058.6 * Xac   856.0 Xbc   575.5   RSD 15.2 (1.2 %)   Xxx   891.7 Xyy   936.8 Xzz - 1828.5 ETA 0.0247 Øz,CI 0.70
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  37Cl and 127I nqcc's in gg-trans-CH237Cl-CH2-CH2I (MHz).  Calculation was made on an MP2/6-311+G(d,p) optimized molecular structure with empirically corrected C-C, CF, and CH bond lengths.     Calc.   Expt.     37Cl Xaa   4.43 Xbb   0.94 Xcc - 5.37 Xab 25.88 * Xac 27.80 Xbc - 29.66   RSD 0.44 (1.1 %)   127I Xaa - 636.6 Xbb   222.2 Xcc   414.4 Xab - 1060.2 * Xac   856.7 Xbc   580.5     RSD 15.2 (1.2 %)
	* The algebraic sign of the product XabXacXbc is negative.
	Table 4.  gg-trans-1-Chloro-3-Iodopropane.  Heavy atom structure parameters (Å and degrees).  Complete structure is given here in Z-matrix representation.   IC(3) 2.1657 C(3)C(2) 1.5140 C(2)C(1) 1.5115 C(1)Cl 1.7855 IC(3)C(2) 112.93 C(3)C(2)C(1) 114.90 C(2)C(1)Cl 111.15 C(1)C(2)C(3)I   63.24 C(3)C(2)C(1)Cl   60.79
	Table 5.  gg-trans-CH235Cl-CH2-CH2I.  Rotational Constants (MHz).       Calc.   Expt. A 5038.5 B   778.9 C   735.1
	Note:  Relative energies as calculated at the MP2/6-311+G(d,p) level are Egg-trans(0) < Egt(3.17) < Etg(4.34) < Ett(5.60) < Egg-cis(20.73 kJ/mol).
	gt-CH2Cl-CH2-CH2I		tg-CH2Cl-CH2-CH2I		tt-CH2Cl-CH2-CH2I
	ggt-CH2F-CH2-CH2I		gt-CH2F-CH2-CH2I		t-CH2Cl-CH2-CH3		g-CH2Cl-CH2-CH3
	Table of Contents
	Molecules/Chlorine
	Molecules/Iodine
						CH2ClCH2CH2I_ggt.html
						Last Modified 6 June 2010