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gauche-CH3CH2CH2Cl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in gauche-1-Chloropropane |
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Calculation of the chlorine nqcc's
in gauche-1-chloropropane was made on an approximate eqyuilibrium (~ re) molecular structure derived as discussed here.
These nqcc's are compared in Table 1 with the experimental values of de
Luis et al. [1]. Structure parameters are given in Table 2,
rotational constants in Table 3. |
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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.
Øz,CCl (degrees) is the angle between the z-principal axis and the CCl bond axis. ETA = (Xxx - Xyy)/Xzz. |
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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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Table 1. Chlorine
nqcc's in gauche-1-Chloropropane (MHz). Calculation was made on the ~ re structure. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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19.56 |
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19.4384(46) |
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Xbb |
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10.70 |
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10.7114 * |
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Xcc |
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30.26 |
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30.1498 * |
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|Xab| |
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50.34 ** |
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49.5(13) |
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|Xac| |
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16.29 |
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15.12(88) |
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|Xbc| |
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15.79 |
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17.6(45) |
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RMS |
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0.10 (0.48 %) |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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34.75 |
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Xyy |
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36.01 |
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Xzz |
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70.76 |
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ETA |
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0.018 |
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Øz,CCl |
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0.82 |
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37Cl |
Xaa |
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15.94 |
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15.8473(44) |
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Xbb |
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- 7.96 |
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- 7.9701 *** |
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Xcc |
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23.90 |
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23.8174 *** |
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|Xab| |
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39.65 ** |
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39.7(18) |
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|Xac| |
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12.83 |
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12.0(12) |
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|Xbc| |
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12.29 |
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12.5(66) |
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RMS |
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0.08 (0.48 %) |
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RSD |
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0.44 (1.1 %) |
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* Derived here from Xaa and Xbb - Xcc = - 40.8612(80) MHz [1]. |
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** The algebraic sign of the product XabXacXbc is negative.
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*** Derived here from Xaa and Xbb - Xcc = - 31.7875(90) MHz [1]. |
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| Table 2. gauche-1-Chloropropane. Heavy atom structure parameters, ~ re with interatomic angles given by MP2/6-311+G(d,p) optimization (A and degrees). The complete structure is given here in Z-matrix format. |
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ClC(1) |
1.7890 |
| C(1)C(2) |
1.5127 |
| C(2)C(3) |
1.5190 |
| ClC(1)C(2) |
111.66 |
| C(1)C(2)C(3) |
113.41 |
| ClC(1)C(2)C(3) |
65.57 |
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| Click on image to enlarge. |
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| Table 3. gauche-1-Chloropropane. Rotational Constants (MHz). 35Cl
species. |
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Calc. ~ re |
Expt. [1] |
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A |
11 967.5 |
11 829.85702(97) |
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B |
3 352.6 |
3 322.59449(28) |
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C |
2 884.1 |
2 853.02674(29) |
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[1] A.de Luis, M.E.Sanz, F.J.Lorenzo, J.C.López, and J.L.Alonso,
J.Mol.Spectrosc. 184,60(1997). |
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trans-1-Chloropropane |
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2,2-Chlorofluoropropane |
2,2-Dichloropropane |
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2-Chloropropane |
Ethyl Chloride |
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Table of Contents |
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Molecules/Chlorine |
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gCH3CH2CH2Cl.html |
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Last
Modified 30 April 2008 |
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