tt-CH2Cl-CH2-CH2I
		Chlorine and Iodine
	Nuclear Quadrupole Coupling Constants
	in tt-1-Chloro-3-Iodopropane
	Calculation of the Cl and I nqcc tensors in tt-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 tt-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 - 29.08 Xbb - 7.90 Xcc 36.98 |Xab| 53.67   RSD 0.49 (1.1 %)   Xxx 36.22 Xyy 36.98 Xzz - 73.20 ETA 0.0104 Øz,a 39.42 Øa,CCl 38.72 Øz,CCl   0.70
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2. 127I nqcc's in tt-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 - 1220.8 Xbb   265.4 Xcc   955.4 |Xab| 1211.8   RSD 15.2 (1.2 %)   Xxx   943.8 Xyy   955.4 Xzz - 1899.2 ETA 0.0061 Øz,a 29.24 Øa,CI 28.63 Øz,CI   0.61
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  37Cl and 127I nqcc's in tt-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 - 23.16 Xbb - 5.99 Xcc 29.14 |Xab| 42.25   RSD 0.44 (1.1 %)   127I Xaa - 1214.0 Xbb   258.6 Xcc   955.4 |Xab| 1216.0     RSD 15.2 (1.2 %)
	* The algebraic sign of the product XabXacXbc is negative.
	Table 4.  tt-1-Chloro-3-Iodopropane.  Heavy atom structure parameters (Å and degrees).  Complete structure is given here in Z-matrix representation.   IC(3) 2.1604 C(3)C(2) 1.5151 C(2)C(1) 1.5152 C(1)Cl 1.7880 IC(3)C(2) 111.90 C(3)C(2)C(1) 109.97 C(2)C(1)Cl 110.72 C(1)C(2)C(3)I 180. C(3)C(2)C(1)Cl 180.
	Table 5.  tt-CH235Cl-CH2-CH2I.  Rotational Constants (MHz).       Calc.   Expt. A 13414.4 B     469.7 C     457.7
	Note:  Relative energies as calculated at the MP2/6-311+G(d,p) level are Eggtrans(0) < Egt(3.17) < Etg(4.34) < Ett(5.60) < Eggcis(20.73 kJ/mol).
	ggt-CH2Cl-CH2-CH2I		gt-CH2Cl-CH2-CH2I		tg-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_tt.html
						Last Modified 6 June 2010