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CH2Cl-O-CH2CH3
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in Chloromethyl Ethyl Ether
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Calculation of the nqcc tensor in
chloromethyl ethyl ether GT
was made here on the substitution structure of Hayashi and Kato [1].
These calculated nqcc's are compared
with the experimental values in Tables 1 - 2. Structure
parameters are given in Table 3. |
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In Tables 1 - 2, subscripts a,b,c
refer to the principal axes of the inertia tensor; x,y,z to the
principal axes of the nqcc tensor. Øz,CCl
(degrees) is the angle between the z-principal axis and the CCl bond
direction. ETA = (Xxx - Xyy)/Xzz. |
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RSD is the calibration residual
standard deviation of
the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be
taken as as estimate of the uncertainty in the calculated nqcc's. |
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Table 1. 35Cl
nqcc's in Chloromethyl Ethyl Ether GT (MHz). Calculation was made
on the substitution structure [1]. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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11.42 |
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- 5.7(77) |
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Xbb |
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21.10 |
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22.5 * |
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Xcc |
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32.52 |
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28.2 * |
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|Xab| |
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46.35 ** |
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|Xac| |
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8.52 |
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|Xbc| |
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11.88 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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29.82 |
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Xyy |
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35.20 |
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Xzz |
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65.02 |
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ETA |
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0.083 |
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Øz,CCl |
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0.75 |
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* Calculated here from experimental Xaa
= -5.7(77) MHz and Xbb - Xcc =
-50.7(54) MHz. Calculated and experimental agree to within these
large experimental uncertainties. |
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** The algabraic sign of the product XabXacXbc is
negative. |
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Table 2. 37Cl
nqcc's in Chloromethyl Ethyl Ether GT (MHz). Calculation was made
on the substitution structure [1]. |
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Calc. |
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Expt. |
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37Cl |
Xaa |
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- 9.45 |
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Xbb |
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16.22 |
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Xcc |
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25.67 |
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|Xab| |
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36.59 * |
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|Xac| |
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6.67 |
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|Xbc| |
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9.21 |
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RSD |
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0.44 (1.1 %) |
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Xxx |
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23.50 |
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Xyy |
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27.75 |
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Xzz |
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51.25 |
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ETA |
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0.083 |
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Øz,CCl |
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0.75 |
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* The algabraic sign of the product XabXacXbc is
negative. |
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| Table 5. Chloromethyl
Methyl Ether. Heavy atom structure parameters, rs [1] (Å and degrees).
Complete structure is given here
in Z.matrix format. |
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| Point Group C1 |
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rs |
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ClC(2) |
1.829(11) |
| C(2)O |
1.347(16) |
| OC(6) |
1.431(14) |
| C(6)C(9) |
1.514(13) |
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| ClC(2)O |
113.1(9) |
| C(2)OC(6) |
114.4(14) |
| OC(6)C(9) |
108.1(10) |
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| ClC(2)OC(6) |
71.8(26) |
| C(2)OC(6)C(9) |
175.7(33) |
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| Click on image to enlarge. |
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[1] M.Hayashi and H.Kato,
Bull.Chem.Soc.Jpn. 53,2701(1980): J.Mol.Struct. 53,179(1979). |
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g-CH2Cl-O-CH3 |
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Table of Contents |
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Molecules/Chlorine |
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CH2ClOCH2CH3_GT.html |
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Last
Modified 3 June 2009 |
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