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HCOCl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Formyl Chloride |
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Chlorine nqcc's in formyl chloride
were calculated on the equilibrium structure of Davis and Gerry [1].
These are compared with the experimental nqcc's [1,2] in Tables 1
and 2. Structure parameters are shown in Table 3. |
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In Tables 1 and 2, 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. |
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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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Table 1. 35Cl
nqcc's in HCOCl (MHz). Calculation was made on the equilibrium molecular structure of Davis and Gerry [1]. |
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Calc.
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Expt. [1] |
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Expt. [2] |
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Xaa |
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50.84 |
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51.10(4) |
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50.90(20) |
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Xbb |
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31.18 |
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30.04 |
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30.07(20) |
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Xcc |
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19.65 |
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21.06(6) |
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20.83(20) |
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|Xab| |
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28.44 |
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RMS |
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1.06 (3.1 %) |
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0.93 (2.7 %) |
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RSD |
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0.49 (1.1 %) |
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0.49 (1.1 %) |
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Xxx |
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40.08 |
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39.02 * |
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39.06 * |
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Xyy |
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19.65 |
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21.06 |
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20.83 |
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Xzz |
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59.73 |
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60.08 |
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59.89 |
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ETA |
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0.342 |
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0.299 |
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0.304 |
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Øz,a |
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17.37 |
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17.52 |
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17.54 |
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Øa,CCl |
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17.52 |
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17.52 |
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17.52 |
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Øz,CCl |
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0.15 |
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0.00 |
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0.02 |
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* Calculated here from the experimental diagonal
nqcc's and the calculated off-diagonal nqcc. |
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Table 2. 37Cl
nqcc's in HCOCl (MHz). Calculation was made on the equilibrium molecular structure of Davis and Gerry [1]. |
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Calc.
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Expt. [1] |
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Expt. [2] |
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Xaa |
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40.14 |
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40.18(7) |
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40.26(20) |
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Xbb |
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24.65 |
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23.61 |
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23.94(20) |
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Xcc |
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15.49 |
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16.57(8) |
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16.32(20) |
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|Xab| |
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22.30 |
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RMS |
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0.87 (3.2 %) |
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0.63 (2.4 %) |
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RSD |
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0.44 (1.1 %) |
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0.44 (1.1 %) |
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| Table 3. Molecular structure parameters re
[1] (Å and degrees). |
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CH |
1.0879 |
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CO |
1.1820 |
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CCl |
1.7650 |
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HCO |
126.49 |
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OCCl |
123.07 |
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[1] R.W.Davis and M.C.L.Gerry, J.Mol.Spectrosc.
97,117(1983). |
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[2] H.Takeo and C.Matsumura,
J.Chem.Phys. 64,4536(1976). |
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FCOCl |
OCCl2 |
CH3COCl |
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SCFCl |
SCCl2 |
s-t-CH2CHCOCl |
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Table of Contents |
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Molecules/Chlorine |
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HCOCl.html |
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Last
Modified 23 July 2004 |
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