CH3SiHCl2
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Methyldichlorosilane
	The diagonal components of the 35Cl nqcc tensor in methyldichlorosilane were determined, and a partial ro structure was derived, by Endo et al. [1].
	Calculation was made here of the 35Cl nqcc tensor on the partial ro structure.  Calculated and experimental nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	In Table 1, 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 nqcc's (percent 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.
	Table 1. Chlorine nqcc's in CH3SiHCl2 (MHz).  Calculation was made on the partial ro molecular structure of Endo et al. [1].     Calc. Expt. [1]     35Cl Xaa - 20.04 - 19.1(3) Xbb   5.38   5.4(13) Xcc 14.66 13.7(14) Xab * 22.70 Xac * - 13.15 Xbc *   8.72   RMS 0.8 (6.1 %) RSD 0.49 (1.1 %)   Xxx 18.13 Xyy 19.93 Xzz - 38.06 ETA 0.047 Øz,SiCl 1.4
	* The algebraic signs of the off-diagonal components depend on the orientation of the molecule with respect to a,b,c axes.  Here, the algebraic signs correspond to the atomic a,b,c coordinates given in Table 3.
	Table 2.  Methyldichlorosilane.  Structure Parameters, partial ro [1] (Å and degrees).   SiC 1.850 (ass) SiCl 2.040 SiH 1.467 (ass) CH 1.093 (ass) CSiCl 109.8 SiCH 109.5 (ass) CSiH 110.9 (ass) ClSiCl 108.8
	Z-Matrix
	C Si 1 R1 H 2 R2 1 A1 Cl 2 R3 1 A2 3 - D1 Cl 2 R3 1 A2 3 D1 H 1 R4 2 A3 3 - D2 H 1 R4 2 A3 3 D2 H 1 R4 2 A3 3 D3   R1 = 1.850 A2 = 109.8 R2 = 1.467 A3 = 109.5 R3 = 2.040 D1 = 120.2 R4 = 1.093 D2 = 60. A1 = 110.9 D3 = -180.
	Table 3.  Methyldichlorosilane.  Atomic Coordinates.  The nqcc tensor in Table 1 is for the Cl atom at a = +1.6589Å.  a (Å)  b (Å)  c (Å) C 0 2.0780 0.3466 Si 0 0.4077 - 0.4488 H 0 0.5244 - 1.9111 Cl ± 1.6589 - 0.6313 0.1258 H ± 0.8923 2.6289 0.0383 H 0 1.9644 1.4337
	[1] K.Endo, H.Takeo, and C.Matsumura, Bull.Chem.Soc. Japan 50,626(1977).
	CH3SiH2Cl		CH3SiCl3		CH3SiCl2CH3
	SiH3Cl		SiH2Cl2		SiHCl3
	Table of Contents
	Molecules/Chlorine
						CH3SiHCl2.html
						Last Modified 4 Aug 2006