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1,4-Dichlorobenzene
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 1,4-Dichlorobenzene |
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Chlorine nqcc's in 1,4-dichlorobenzene were calculated on the B3P86/6-31G(3d,3p)
optimized molecular structure. The results are given in Table 1.
Structure parameters and atomic coordinates respectively are given in Tables
2 and 3. |
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In Table 1, 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-Dichlorobenzene (MHz). Calculation was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. |
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35Cl |
Xaa |
- |
72.51 |
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Xbb |
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39.27 |
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Xcc |
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33.23 |
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ETA |
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0.083 |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa |
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57.14 |
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Xbb |
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30.95 |
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Xcc |
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26.19 |
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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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CCl |
1.7332 |
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C(1)C(2) |
1.3896 |
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C(2)C(3) |
1.3884 |
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CH |
1.0832 |
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C(6)C(1)C(2) |
120.94 |
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C(1)C(2)C(3) |
119.53 |
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C(1)C(2)H(2) |
120.01 |
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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 |
± |
3.112446 |
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0.0 |
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C |
± |
1.379191 |
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0.0 |
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C |
± |
0.694220 |
± |
1.209102 |
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H |
± |
1.243324 |
± |
2.142804 |
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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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cis-2-Chlorophenol |
trans-2-Chlorophenol |
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Table of Contents |
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Molecules/Chlorine |
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14DCB.html |
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Last
Modified 4 June 2003 |
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