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CH3SiH2Cl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Methylsilylchloride |
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Chlorine nqcc's in methylsilylchloride were determine by Zeil et al. [1]. Tam et al. [2] derived a rmrho structure. |
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Calculation was made of the Cl nqcc's on the rmrho structure. These are compared with the experimental nqcc's in Table 1. Structure parameters are given in Table 2. |
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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. 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. |
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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. |
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Table 1. Chlorine
nqcc's in CH3SiH2Cl (MHz). Calculation was made on the rmrho molecular structure of Tam et al. [2]. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
- |
28.02 |
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27.76(8) |
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Xbb |
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8.75 |
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8.89(15) |
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Xcc |
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19.26 |
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18.87(12) |
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|Xab| |
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21.96 |
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RMS |
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0.28 (1.5 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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19.01 |
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Xyy |
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19.26 |
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Xzz |
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38.27 |
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ETA |
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0.006 |
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Øz,a |
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25.03 |
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Øa,SiCl |
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24.12 |
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Øz,SiCl |
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0.91 |
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37Cl |
Xaa |
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22.28 |
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22.09(3) |
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Xbb |
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7.10 |
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7.21(6) |
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Xcc |
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15.18 |
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14.88(7) |
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|Xab| |
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17.14 |
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RMS |
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0.21 (1.5 %) |
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RSD |
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0.44 (1.1 %) |
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| Table 2. Molecular
Structure Parameters rmrho [2] (Å and
degrees). |
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SiC |
1.8541(35) |
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SiCl |
2.0547(25) |
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SiH |
1.4766(21) |
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CHs |
1.0666(107) |
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CHa |
1.1047(50) |
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CSiCl |
108.97(10) |
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SiCHa |
110.32(25) |
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HaCHa |
110.36(70) |
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SiCHs |
111.96(119) |
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CSiH |
111.17(26) |
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HSiH |
110.64(25) |
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Z-Matrix |
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Cl |
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Si |
1 |
R2 |
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C |
2 |
R3 |
1 |
A3 |
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H |
2 |
R4 |
3 |
A4 |
1 |
D1 |
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H |
2 |
R4 |
3 |
A4 |
1 |
- D1 |
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H |
3 |
R6 |
2 |
A6 |
1 |
0. |
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H |
3 |
R7 |
2 |
A7 |
1 |
D2 |
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H |
3 |
R7 |
2 |
A7 |
1 |
- D2 |
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R2 = 2.0547 |
A4 = 111.17 |
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R3 = 1.8541 |
A6 = - 111.96 |
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R4 = 1.4766 |
A7 = - 110.32 |
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R6 = 1.0666 |
D1 = 118.133 |
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R7 = 1.1047 |
D2 = 118.904 |
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A3 = 108.97 |
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[1] W.Zeil, W.Braun, B.Haas, H.Knehr, F.Rückert, and M.Dakkouri, Z.Naturforsch. 30a,1441(1975). |
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[2] H.S.Tam, J.-I.Choe, and M.D.Harmony, J.Phys.Chem. 95,9267(1991). |
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W.Zeil, R.Gegenheimer, S.Pferrer, and M.Dakkouri, Z.Naturforsch. 27a,1150(1972).
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CH3CH2Cl |
CH3GeH2Cl |
SiH3Cl |
SiH2Cl2 |
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SiHCl3 |
CH3SiCl3 |
CH3SiHCl2 |
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Table of Contents |
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Molecules/Chlorine |
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CH3SiH2Cl.html |
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Last
Modified 3 Aug 2006 |
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