CH3CH2Cl				PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Ethyl Chloride
	Chlorine nqcc's in ethyl chloride and a substitution molecular structure were determined by Hayashi and Inagusa [1].  Calculation of the nqcc's was made here on this structure.  Calculated and experimental nqcc's are compared in Tables 1 and 2.  Structure parameters are given in Table 3.
	Calculation was made also on molecular structures derived ab initio, with correction by the methods of the Lille team:  Results.
	In Tables 1 and 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  35Cl nqcc's in CH3CH2Cl (MHz).  Calculation was made on the substitution molecular structure of Hayashi and Inagusa et al. [1].     Calc. Expt. [1]     35Cl Xaa - 49.59 - 49.29(9) Xbb 13.70 13.65 Xcc 35.89 35.64 |Xab| 42.85   RMS 0.23 (0.70 %) RSD 0.49 (1.1 %)   Xxx 35.32 35.34 * Xyy 35.89 35.64 Xzz - 71.22 - 70.98 ETA 0.008 0.004 Øz,a 26.78 26.85 Øa,CCl 25.96 25.96 Øz,CCl   0.82   0.89
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 2.  37Cl nqcc's in CH3CH2Cl (MHz).  Calculation was made on the substitution molecular structure of Hayashi and Inagusa et al. [1].     Calc. Expt. [1]     37Cl Xaa - 39.29 - 39.11(8) Xbb 11.00 10.94 Xcc 28.29 28.16 |Xab| 33.62   RMS 0.13 (0.50 %) RSD 0.44 (1.1 %)   Xxx 27.84 27.83 * Xyy 28.29 28.16 Xzz - 56.13 - 56.00 ETA 0.008 0.006 Øz,a 26.60 26.67 Øa,CCl 25.79 25.79 Øz,CCl   0.82   0.88
	* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.
	Table 3.  Molecular structure parameters, rs [1] (Å and degrees).  Parameters derived from the substitution coordinates given in [1].   C(1)Cl 1.789 Z-Matrix C(1)C(2) 1.520 C(1)H 1.089 C(2)Hs 1.092 C(2)Ha 1.092 CCCl 111.02 HC(1)Cl 106.54 C(2)C(1)H 111.61 HC(1)H 109.26 C(1)C(2)Hs 109.27 C(1)C(2)Ha 110.44 HsC(2)Ha 109.23 HaC(2)Ha 108.21
	[1] M.Hayashi and T.Inagusa, J.Mol.Struct. 220,103(1990).
	W.Stahl, H.Dreizler, and M.Hayashi, Z.Naturforsch. 38a,1010(1983).
	CH3Cl		CH3CCl3		CH3CH2Br		CH3CH2CN
	CF2ClCH2F		CF2ClCH3		CF2ClCHF2		CF2ClCF3
	CH2ClCHF2		CH2ClCH2F		CH3SiH2Cl		CH3GeH2Cl
	CH2ClCF3
	Table of Contents
	Molecules/Chlorine
						CH3CH2Cl.html
						Last Modified 13 July 2004