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CF3CH2C(=O)Cl |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in
3,3,3-Trifluoropropionyl Chloride
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Calculation of the chlorine nqcc's in
3,3,3-trifluoropropionyl chloride was made on an approximate equilibrium structure
derived by MP2/aug-cc-pVTZ optimization with empirically corrected bond
lengths. These calculated nqcc's are compared with the
experimental values [1] in Table 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.
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
diagonal nqcc's (percent of average experimental nqcc's). RSD is
the calibration residual standard deviation for the
B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which
may be taken as an estimate of the uncertainty in the calculated
coupling constants. |
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Table 1. Chlorine
nqcc's in CF3CH2C(=O)Cl (MHz). Calculation
was made on the approximate equilibrium structure.
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
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43.28 |
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43.9356(48)
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Xbb |
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20.99
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20.8327(65)
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Xcc |
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22.29 |
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23.1119(44)
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|Xab| |
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38.90 |
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37.891(49)
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RMS
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0.61 (2.1 %)
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RSD |
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0.49 (1.1 %) |
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Xxx |
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39.31 |
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38.293(38)
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Xyy |
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22.29 |
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23.1119(44)
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Xzz |
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61.60 |
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61.396(37)
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ETA |
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0.276 |
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0.24726(64)
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Øz,a |
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25.22 |
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Øa,CCl |
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25.56 |
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Øz,CCl |
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0.34 |
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37Cl |
Xaa |
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34.45 |
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Xbb |
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16.88
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Xcc |
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17.57 |
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|Xab| |
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30.37 |
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RMS
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0.49 (2.1 %)
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RSD |
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0.44 (1.1 %) |
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Table 2. CF3CH2C(=O)Cl
Selected structure parameters (Å and degrees). Complete
structure is given here in Z-matix
format.
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Parameter
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reapprox |
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| C(2)C(1) |
1.5086 |
| C(1)C(8) |
1.5034 |
| C(1)=O |
1.1811 |
| C(8)Cl |
1.7847 |
| C(2)C(1)C(8) |
113.29 |
| C(1)C(8)=O |
128.08
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| C(1)C(8)Cl |
110.22
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Table
3. CF3CH2C(=O)35Cl Rotational
Constants (MHz). Calc is on the reapprox
molecular structure.
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Calc.
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Expt. [1]
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A
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3646.7
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3637.61878(33)
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B
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919.3
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911.41286(16)
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C
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846.8
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840.62766(11)
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[1] W.C.Bailey, R.A.Powoski, and
S.A.Cooke, J.Mol.Spectrosc. 273,1(2012).
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CH3CH2C(=O)Cl
|
g-CHF2CF2C(=O)Cl |
CF3CF2C(=O)Cl |
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Table of Contents |
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Molecules/Chlorine |
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CF3CH2COCl.html |
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Last
Modified 7 March 2012
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