CH3FC=CHCl						PDF
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in cis-1-Chloro-2-Fluoropropene
	Calculation of the chlorine nqcc's in cis-1-chloro-2-fluoropropene (Cl and F are cis) was made on a molecular structure derived ab initio, as described below.   These are compared with the experimental nqcc's of Stone et al. [1] in Table 1.  Structure parameters are given in Z-matrix format in Table 2.  Rotational constants are given in Table 3.
	In Table 1, 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. Chlorine nqcc's in c-1-Chloro-2-Fluoropropene (MHz).     Calc. Expt. [1]     35Cl Xaa - 53.13 - 53.09(20) Xbb 20.03 19.45(5) Xcc 33.10 33.64(20) |Xab| 44.24 43.5(30)   RMS 0.46 (1.3 %) RSD 0.49 (1.1 %)   Xxx 40.86 39.84 Xyy 33.10 33.64 Xzz - 73.96 - 73.49 ETA - 0.105 - 0.0844 Øz,a 25.21 Øa,CCl 25.94 Øz,CCl   0.73     37Cl Xaa - 41.84 - 41.70(20) Xbb 15.75 15.17(20) Xcc 26.08 26.53(20) |Xab| 34.90   RMS 0.43 (1.6 %) RSD 0.44 (1.1 %)
	Molecular Structure
	The molecular structure was optimized at the MP2/6-311+G(d,p) level of theory assuming Cs symmetry.  The optimized CC bond lengths, single and double,  were corrected using equations obtained from linear regression analysis of the data given in Table IX of Ref.[2].  The optimized CF bond lengths were corrected by regression analysis of the data given in Table VI of Ref.[3].  For the CCl bond, the structure was optimized at the MP2/6-311+G(2d,p) level and corrected by linear regression analysis of the data given in Table 4 of Ref.[4].  The CH bond lengths were corrected using r = 1.001 ropt, where ropt is obtained by MP2/6-31G(d,p) optimization [5].  Interatomic angles used in the calculation are those given by MP2/6-311+G(d,p) optimization.
	Table 2.  Z-Matrix (Å and degrees).   F C 1 R1 C 2 R2 1 A3 C 2 R3 1 A4 3 180. Cl 4 R4 2 A5 3 180. H 4 R5 2 A6 3     0. H 3 R6 2 A7 6     0. H 3 R7 2 A8 6 -D H 3 R7 2 A8 6 D   R1 = 1.341 A3 = 113.39 R2 = 1.483 A4 = 120.19 R3 = 1.329 A5 = 123.42 R4 = 1.713 A6 = 120.56 R5 = 1.078 A7 = 110.48 R6 = 1.088 A8 = 110.03 R7 = 1.0905 D = 120.48
	Table 3.  Rotational Constants (MHz).  35Cl species.   Calc. ropt      Expt. [1] A 9 989.6 9 958.22(5) B 2 288.9 2 285.88(2) C 1 884.0 1 879.89(2)
	[1] R.G.Stone, S.L.Srivastava, and W.H.Flygare, J.Chem.Phys. 48,1890(1968).
	[2] J.Demaison, J.Cosléou, R.Bocquet, and A.G.Lesarri, J.Mol.Spectrosc. 167,400(1994).
	[3] R.M.Villamañan, W.D.Chen, G.Wlodarczak, J.Demaison, A.G.Lesarri, J.C.López, and J.L.Alonso, J.Mol.Spectrosc. 171,223(1995)
	[4] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol.Spectrosc. 177,232(1996).
	[5] J.Demaison and G.Wlodarczak, Structural Chem. 5,57(1994).
	H2C=CHCl			H2C=CFCl			c-ClHC=CHCl
	c-FHC=CHCl			t-FHC=CHCl			H2C=CCl2
	H2C=CClCN			F2C=CHCl			F2C=CCl2
	(CH3)2C=CHCl			Cl2C=CHCl			F2C=CFCl
	c-CH3HC=CHCl			t-CH3HC=CHCl			CH3ClC=CH2
	CH2ClHC=CH2
	Table of Contents
	Molecules/Chlorine
						cCH3FCCHCl.html
						Last Modified 22 June 2004