CH3Cl
		Deuterium and Chlorine
	Nuclear Quadrupole Coupling Constants
		in Methyl Chloride
	A number of papers have been published on spectroscopic studies of methyl chloride.  Relevant to this work are papers by Kukolich et al. [1,2], Wlodarczak et al. [3], Stříteská et al. [4], Man and Butcher [5], Imachi et al. [6],  Jensen et al. [7], and Duncan [8].  These report deuterium [1] and chlorine [2-5] nqcc's and equilibrium molecular structures [6-8].
	Calculation of the deuterium and chlorine nqcc's was made here on the equilibrium structures.  These nqcc's are compared with available experimental values in Tables 1 - 4 given below.  Structure parameters [6-8] and atomic coordinates [6] respectively are given in Tables 5 and 6.
	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 4, Xvv and Xww are the components along the v- and w- axes for the Cl atom in the uv-plane.
	The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  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.  Deuterium nqcc's in CD3Cl (kHz).     Calc / Ref   Reference is for the structure on which the calculation was made.   Calc / Ref   Expt. [1]   2H Xuu - 59.4 [6] - 59.3(16) Xvv 157.6   Xww - 98.2 Xuv - 81.8   Xxx - 86.7 Xyy - 98.2 Xzz 184.9 ETA 0.062 Øz,u 71.50 Øu,CD 71.42 Øz,CD   0.07   2H Xuu - 60.1 [7] - 59.3(16) Xzz 187.0 ETA 0.062   2H Xuu - 60.6 [8] - 59.3(16) Xzz 186.2 ETA 0.061
	Table 2.  Deuterium nqcc's in CHD2Cl (kHz).     Calc / Ref   Reference is for the structure on which the calculation was made.   Calc / Ref   Expt.   2H Xaa - 56.0 [6] Xbb   93.6   Xcc - 37.6 Xab ±75.2   Xac   41.8 Xbc ± 107.8   2H Xaa - 56.7 [7] Xbb   94.7 Xcc - 38.0 Xab ±76.0 Xac   42.2 Xbc ± 109.0   2H Xaa - 57.3 [8] Xbb   94.9 Xcc - 37.5 Xab ±74.8 Xac   41.6 Xbc ± 108.9
	Table 3.  Deuterium nqcc's in CH2DCl (kHz).     Calc / Ref   Reference is for the structure on which the calculation was made.   Calc / Ref   Expt. [1]   2H Xaa - 51.7 [6] - 55.3(18) Xbb 149.9   Xcc - 98.2 Xab - 91.0   2H Xaa - 52.3 [7] - 55.3(18) Xbb 151.6 Xcc - 99.2 Xab - 92.0   2H Xaa - 53.0 [8] - 55.3(18) Xbb 151.8 Xcc - 98.8 Xab - 90.7
	Table 4.  Chlorine nqcc's in CH3Cl (MHz).     Calc / Ref   Reference is for the structure on which the calculation was made.   Calc / Ref Expt. [2 - 5]     35Cl Xzz - 74.86 [6] - 74.7514(11) [3]   - 74.86 [7] - 74.7640(15) [4] - 74.80 [8] - 74.7477(22) [5] - 74.7533(20) [2] 37Cl Xzz - 59.00 [6] - 58.9166(34) [3] - 59.00 [7] - 58.9114(14) [4] - 58.95 [8] - 58.9060(61) [5] - 58.9102(14) [2]
	The difference between calculated [6] and experimental [3] 35Cl nqcc's is 0.11 MHz (0.14%).  For 37Cl, the difference is 0.08 MHz (0.14%).
	Table 5. Structure parameters (Å and degrees).     re [6] re [7] re [8] CCl 1.7756 1.7760 1.778 CH 1.0872 1.0854 1.086 HCH 110.35 110.35 110.7
	Table 6. Atomic coordinates, re [6] (More figures are shown than are significant.)     u (Å)   v (Å)   w (Å)   H - 1.478172 1.030550 0.0 H - 1.478172 - 0.515275 ± 0.892483 C - 1.131805 0.0 0.0 Cl 0.643795 0.0 0.0
	[1] S.G.Kukolich, J.Chem.Phys. 55,4488(1971).
	[2] S.G.Kukolich and A.C.Nelson, JACS 95(3),680(1973).
	[3] G.Wlodarczak, D.Boucher, R.Bocquet, and J.Demaison, J.Mol. Spectrosc. 116,251(1986).
	[4] L.N.Stříteská, M.Šimečková, P.Kania, P.Musil, L.Kolesniková, J.Koubek, and Š.Urban, J.Mol.Struct. 919,89(2009): J.Mol.Spectrosc. 252,90(2008).
	[5] H.-T.Man and R.J.Butcher, J.Mol.Spectrosc. 110,19(1985).
	[6] M.Imachi, T.Tanaka, and E.Hirota, J.Mol.Spectrosc. 63,265(1976).
	[7] P.Jensen, S.Brodersen, and G.Guelachvili, J.Mol.Spectrosc. 88,378 (1981).
	[8] J.L.Duncan, J.Mol.Struct. 6,447(1970).
	J.H.Carpenter and P.Seo, J.Mol.Spectrosc. 113,355(1985):  Xzz(37Cl) = -58.902(3) MHz
	"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).
	CH2Cl2		CHCl3		CH3Br		CH2Br2
	CH3F		CH2F2		CHF3		CH3D
	CH3CN		CH2(CN)2
	Table of Contents
	Molecules/Chlorine
	Molecules/Deuterium
	Summary/Methyls  Deuterium nqcc's in the substituted methanes.
						CH3Cl.html
						Last Modified 12 Sept 2008