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1,4-Chlorofluorobenzene
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 1,4-Chlorofluorobenzene |
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Chlorine nqcc's in
1,4-chlorofluorobenzene were calculated on the B3P86/6-31G(3d,3p)
optimized molecular structure. These are compared with the
experimental nqcc's of Peebles and Peebles [1] in Table 1.
Structure parameters and atomic coordinates respectively are given in
Tables 2 and 3. |
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In Table 1, RMS is the
root mean square difference between calculated and experimental nqcc's
(percent of average absolute experimental nqcc). RSD is the
calibration residual standard deviation for the B1LYP/TZV(3df,2p) model
for calculation of the chlorine nqcc's. Subscripts a,b,c refer to
the
principal axes of the inertia tensor. ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz. |
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Table 1. Chlorine
nqcc's in 1,4-Chlorofluorobenzene (MHz). Calculation was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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35Cl |
Xaa |
- |
72.71 |
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72.170(17) |
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Xbb |
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38.96 |
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38.37 |
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Xcc |
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33.76 |
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33.80 |
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ETA |
- |
0.072 |
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RMS |
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0.46 (0.96 %) |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa |
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57.30 |
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56.937(62) |
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Xbb |
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30.70 |
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30.29 |
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Xcc |
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26.60 |
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26.65 |
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RMS |
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0.32 (0.84 %) |
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RSD |
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0.44 (1.1 %) |
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| Table 2. Molecular structure parameters, ropt (Å and degrees). |
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C(1)Cl(1) |
1.7353 |
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C(1)C(2) |
1.3899 |
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C(2)C(3) |
1.3891 |
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C(3)C(4) |
1.3846 |
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C(4)F(4) |
1.3415 |
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C(2)H(2) |
1.0830 |
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C(3)H(3) |
1.0834 |
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C(6)C(1)C(2) |
121.12 |
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C(1)C(2)C(3) |
119.51 |
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C(2)C(3)C(4) |
118.83 |
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C(3)C(4)C(5) |
122.19 |
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C(1)C(2)H(2) |
119.94 |
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C(2)C(3)H(3) |
121.43 |
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For comparison, the B3P86/6-31G(3d,3p)
optimized structure of benzene is CC = 1.3909 Å and CH = 1.0851
Å. |
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| Table 4. Atomic Coordinates, ropt |
| (More figures are shown than are significant.) |
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a (Å) |
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b (Å) |
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Cl(1) |
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2.669909 |
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0.0 |
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C(1) |
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0.934577 |
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0.0 |
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C(2,6) |
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0.251428 |
± |
1.210400 |
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C(3,5) |
- |
1.137681 |
± |
1.212155 |
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C(4) |
- |
1.806922 |
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0.0 |
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F(4) |
- |
3.148393 |
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0.0 |
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H(2,6) |
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0.803069 |
± |
2.142437 |
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H(3,5) |
- |
1.701546 |
± |
2.137307 |
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| The Kraitchman substitution
a-coordinate of the Cl atom was determined by Peebles and Peebles, and
is 2.671 Å (b = c = 0 by symmetry). |
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[1] S.A.Peebles and R.A.Peebles, J.Mol.Struct. 607,19(2002). |
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Chlorobenzene |
1,4-Dichlorobenzene |
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1,2-Dichlorobenzene |
1,2-Chlorofluorobenzene |
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1,3-Dichlorobenzene |
1,3-Chlorofluorobenzene |
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cis-2-Chlorophenol |
trans-2-Chlorophenol |
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Table of Contents |
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Molecules/Chlorine |
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14CFB.html |
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Last
Modified 14 March 2006 |
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