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C6F5Cl
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in
1-Chloropentafluorobenzene |
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The chlorine nqcc tensor in
1-chloropentafluorobenzene was determined by Osthoff et al.
[1]. Calculation of the nqcc tensor was made here on an ropt
structure given by B3P86/6-31G(3d,3p) optimization. Calculated
and experimental nqcc's are compared in Table 1. Structure
parameters and rotational constants are given in Tables 2 and 3
respectively. |
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In Table 1, RMS is the root
mean square difference between calculated and experimental 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 nqcc's, which may be
taken as an estimate of the uncertainty in the calculated nqcc's. |
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Table 1. Chlorine nqcc's in C6F5Cl
(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 |
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79.71 |
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79.512(11) |
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Xbb |
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44.09 |
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43.598(4) |
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Xcc |
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35.62 |
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35.923(15) |
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ETA * |
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0.106 |
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0.0965
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RMS |
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0.35 (0.66 %) |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa |
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62.82 |
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62.68(2) |
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Xbb |
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34.75 |
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34.39(3) |
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Xcc |
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28.08 |
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28.29(6) |
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ETA * |
- |
0.106 |
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0.0973
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RMS |
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0.26 (0.62 %) |
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RSD |
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0.44 (1.1 %) |
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* ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz. |
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| Table 2. C6X5Cl,
X = F, H. Molecular Structure Parameters (Å and degrees). |
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X = F |
X = H |
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C(1)Cl |
1.7086 |
1.7364 |
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C(1)C(2) |
1.3924 |
1.3895 |
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C(2)C(3) |
1.3885 |
1.3900 |
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C(3)C(4) |
1.3890 |
1.3903 |
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C(2)X(2) |
1.3247 |
1.0833 |
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C(3)X(3) |
1.3257 |
1.0848 |
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C(4)X(4) |
1.3240 |
1.0843 |
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C(6)C(1)C(2) |
118.74 |
121.30 |
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C(1)C(2)C(3) |
120.80 |
119.00 |
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C(2)C(3)C(4) |
119.87 |
120.47 |
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C(3)C(4)C(5) |
119.91 |
119.77 |
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C(1)C(2)X(2) |
120.41 |
119.87 |
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C(2)C(3)X(3) |
120.20 |
119.33 |
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For further 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 3. C6F5Cl
Rotational Constants (MHz) 35Cl species |
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Calc |
Expt [1] |
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A |
1031.09 |
1028.5412(2) |
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B |
753.69 |
751.82072(17) |
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C |
435.42 |
434.3531(3) |
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[1] A.A.Osthoff, R.A.Peebles,
S.A.Peebles, G.S.Grubbs II, S.A.Cooke, B.H.Pate, J.L.Neill, and
M.T.Muckle, Abstract, 64th Ohio State University Symposium on Molecular
Spectroscopy, June 22-26, 2009. |
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Chlorobenzene |
1,2-Chlorofluorobenzene |
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1,2-Dichlorobenzene |
1,3-Chlorofluorobenzene |
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1,3-Dichlorobenzene |
1,4-Chlorofluorobenzene |
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1,4-Dichlorobenzene |
cis-2-Chlorophenol |
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Fluorobenzene |
trans-2-Chlorophenol |
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Benzonitrile |
d1-Benzene |
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Table of Contents |
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Molecules/Chlorine |
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C6F5Cl.html |
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Last
Modified 1 July 2009 |
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