ClCF2CF2CF2CF3
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Transoid-1-Chloro-n-Perfluorobutane
	Calculation of the chlorine nqcc's in transoid-1-chloro-n-perfluorobutane ("TT") was made on approximate equilibrium structures given by MP2 optimization in conjunction with Pople-type bases, with empirical correction for the CF, C-C, and CCl bond lengths (~ re).  These are given in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.
	Note: The all trans (TT) conformer of this molecule is a saddle point with E = 0.67 kJ/mole (calculated on the MP2/6-311+G(2d,p) ropt structures) relative to the transoid conformer.
	In Tables 1 - 2, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Øz,CCl (degrees) is the angle between the principal z-axis of the nqcc tensor and the CCl bond axis.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in transoid-1-chloro-n-perfluorobutane (MHz).  Calculation was made on the ~ re structure, with interatomic angles given by (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) optimizations.     Calc/~ re(1) Calc/~ re(2) Expt.     Xaa - 35.17 - 36.04 Xbb - 3.43 - 2.41 Xcc 38.60 38.45 |Xab| 55.01 54.59 * |Xac|   8.09   8.89 |Xbc|   5.47   5.93   RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 37.80 37.74 Xyy 39.57 39.59 Xzz - 77.37 - 77.33 ETA 0.023 0.024 Øz,CCl 1.79 1.85
	* The algebraic sign of the product XabXacXbc is negative.
	Table 2.  37Cl nqcc's in transoid-1-chloro-n-perfluorobutane (MHz).  Calculation was made on the ~ re structure, with interatomic angles given by (1) MP2/6-311+G(d,p) and (2) MP2/6-311+G(2d,p) optimizations.     Calc/~ re(1) Calc/~ re(2) Expt.     Xaa - 28.22 - 28.90 Xbb - 2.22 - 1.43 Xcc 30.44 30.33 |Xab| 43.22 * 42.89 * |Xac|   6.31   6.92 |Xbc|   4.20   4.56   RSD 0.44 (1.1 %) 0.44 (1.1 %)
	* The algebraic sign of the product XabXacXbc is negative.
	Table 3.  Transoid-1-Chloro-n-Perfluorobutane (C1).  Selected structure parameters, ~ re(1) and ~ re(2) (Å and degrees).   Complete structures are given here in Z-matrix format. ~ re(1) is ~ re bond lengths with MP2/6-311+G(d,p) interatomic angles,  ~ re(2) is ~ re bond lengths with MP2/6-311+G(2d,p) angles.   ~ re(1) ~ re(2) C-Cl 1.7497 1.7497 C(1)C(2) 1.5417 1.5417 C(2)C(5) 1.5431 1.5431 C(5)C(8) 1.5404 1.5404 ClC(1)C(2) 110.18 110.42 C(1)C(2)C(5) 114.05 113.72 C(2)C(5)C(8) 114.09 113.87 ClC(1)C(2)C(5) 171.82 170.85 C(1)C(2)C(5)C(8) 164.38 164.04 Click on image to enlarge.
	Table 4.  Rotational Constants (MHz).  35Cl Species. ~ re(1) ~ re(2)  Expt. A 1205.7 1206.3 B   436.8   437.2 C   416.9   417.7
	1-Chloro-n-Butane GT			1-Chloro-n-Butane GG			1-Chloro-n-Butane TT
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						Last Modified 6 July 2009