CHCl3		PDF
		Chlorine and Deuterium
	Nuclear Quadrupole Coupling Constants
		in Chloroform
	35Cl nqcc's in chloroform were first measured in 1967 by Wolf et al. [1], and revisited in 1995 by Carpenter et al. [2].  In 2006, Białkowska-Jaworska, et al. [3] determined the complete nqcc tensors for both 35Cl and 37Cl.  An equilibrium structure has been derived by Colmont et al. [4].
	Chlorine nqcc tensors calculated here on the equilibrium structure are compared with the experimental nqcc tensors [3] in Tables 1 - 3.  The calculated deuterium nqcc is given in Table 4.  Structure parameters and atomic coordinates are given in Tables 5 and 6, respectively.
	Calculation was made also on recently derived rm(2), reBO, and reSE structures [5].  These are summarized in Table 7.
	In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 6, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.  Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	In Tables 2 and 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.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  Chlorine nqcc's in CH35Cl3 (MHz).  Calculation was made on the equilibrium structure of Colmont et al. [4].  The subscripts in parentheses are the axes labels of Ref. [3].     Calc. Expt. [3]   35Cl Xuu(cc) 28.62 28.6436(4) Xvv(aa) - 67.89 - 67.8309(5)   Xww(bb) 39.27 39.1872(5) Xuv(ac) 34.29 34.137(32)   RMS 0.06 (0.13 %) RSD 0.49 (1.1 %)   Xxx 39.57 39.501(18) Xyy 39.27 39.1872(5) Xzz - 78.84 - 78.688(18) ETA - 0.0038 - 0.0040(2) Øz,u(c) 72.30 72.357(13) Øu(c),CCl 71.77 71.77(2) Øz,CCl   0.53   0.59(2)
	Table 2.  37Cl nqcc's in CH37Cl35Cl2 (MHz).  Calculation was made on the equilibrium structure of Colmont et al. [4].     Calc. Expt. [3]   37Cl Xcc 22.64 22.6575(11) Xaa - 53.59 - 53.5442(10)   Xbb 30.95 30.8867(10) Xac 26.91 26.52(20)   RMS 0.04 (0.12 %) RSD 0.44 (1.1 %)   Xxx 31.18 30.98(11) Xyy 30.95 30.8867(10) Xzz - 62.13 - 61.87(11) ETA - 0.0038 - 0.0015(19) Øz,c 72.39 Øc,C37Cl 71.86 Øz,C37Cl   0.53
	Table 3.  35Cl nqcc's in CH37Cl35Cl2 (MHz).  Calculation was made on the equilibrium structure of Colmont et al. [4].     Calc. Expt. [3]   35Cl Xcc 28.57 28.5890(6) Xaa 12.53 12.4880(7)   Xbb - 41.10 - 41.0770(7) Xab ± 46.35 ± 46.2901(66) Xac - 17.17 - 17.15(15) Xbc ± 29.77 ± 29.665(88)   RMS 0.03 (0.11 %) RSD 0.49 (1.1 %)   Xxx 39.57 39.534(76) Xyy 39.27 39.182(25) Xzz - 78.84 - 78.716(62) ETA - 0.0038 - 0.0045(10) Øz,C35Cl 0.53
	Table 4.  Deuterium nqcc's in CHCl3 (kHz).     Calc. Expt.     2H Xzz 182.7
	Table 5. Structure parameters, re [4] (Å and degrees).   CCl 1.760 CH 1.080 HCCl 108.23 ClCCl 110.68
	Table 6. CH35Cl3.  Atomic coordinates, re   c//u (Å) a//v (Å) b//w (Å) Cl - 0.0700 1.6717 0.0 Cl - 0.0700 - 0.8358 ± 1.4477 C 0.4806 0.0 0.0 H 1.5606 0.0 0.0
	Table 7.  Molecular structure parameters (Å and degrees) [5] and 35Cl nqcc's in CH35Cl3 (MHz).  RMS is the root mean sqaure difference between calculated and experimental (see Table 1) diagonal nqcc's.       rm(2)   reBO   reSE   CCl 1.7544(7) 1.7592 1.7595(1) CH 1.0800(24) 1.0806 1.0818(6) HCCl 107.43(8) 107.934 108.080(16) ClCCl 111.43(8) 110.964 110.825(16)   Xuu 30.01 29.19 28.91 Xvv - 69.02 - 68.39 - 68.14 Xww 39.01 39.20 39.23 |Xuv| 32.10 33.50 33.90   RMS 1.05 (2.3 %) 0.45 (1.0 %) 0.24 (0.5 %)
	[1] A.A.Wolf, Q.Williams, and T.L.Weatherly, J.Chem.Phys. 47,5101(1967).
	[2] J.H.Carpenter, P.J.Seo, and D.H.Whiffen, J.Mol.Spectrosc. 170,215(1995).
	[3] E.Białkowska-Jaworska, Z.Kisiel, and L.Pszczółkowski, J.Mol.Spectrosc. 238,72(2006).
	[4] J.M.Colmont, D.Priem, P.Dréan, J.Demaison, and J.E.Boggs, J.Mol. Spectrosc. 191,158(1998).
	[5] J.Demaison, J.Mol.Spectrosc. 251,217(2008).
	Related ...
	"Theoretical Investigation of the Nuclear Quadrupole Interaction of CH3Cl, CH2Cl2 and CHCl3" G.Frantz, H.Dufner, and P.C.Schmidt, Z.Naturforsch. 49a,116(1993).
	CFCl3		SiHCl3		CH3CCl3		OPCl3
	NCl3		PCl3		AsCl3		SPCl3
	CH3Cl		CH2Cl2		CH3D		CDF3
	Table of Contents
	Molecules/Chlorine
	Molecules/Deuterium
	Summary/Methyls  Deuterium nqcc's in the substituted methanes.
						CHCl3.html
						Last Modified 30 April 2008