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t-2-Cl-C6H4OH
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Chlorine and Hydroxyl Deuterium
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Nuclear
Quadrupole Coupling Constants |
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in trans-2-Chlorophenol |
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Calculation of the chlorine and hydroxyl
deuterium nqcc's in t-2-chlorophenol was made here on the molecular structure given by B3P86/6-31G(3d,3p)
optimization. These nqcc's are given
in Tables 1 and 2. Structure parameters and atomic coordinates are given
in Tables 3 and 4, respectively. Rotational constants are given in
Table 5. (Chlorine is 'trans'
with respect to the hydroxyl hydrogen.) |
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In Tables 1 and 2, 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 plane. Ø (degrees) is the angle between its
subscripted parameters. ETA = (Xxx - Xyy)/Xzz. RSD is
the calibration residual standard deviation of the model for
calculation of the nqcc's.
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Table 1. Chlorine
nqcc's in t-2-Cl-C6H4OH (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 |
- |
72.33 |
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Xbb |
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39.41 |
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Xcc |
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32.92 |
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|Xab| |
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13.27 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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40.96 |
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Xyy |
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32.92 |
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Xzz |
- |
73.88 |
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ETA |
- |
0.109 |
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Øz,a |
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6.68 |
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Øa,CCl |
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5.47 |
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Øz,CCl |
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1.21 |
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Table 2. Deuterium
nqcc's in t-2-Cl-C6H4OD (kHz). 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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2H |
Xaa |
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- 5.0 |
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Xbb |
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167.3 |
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Xcc |
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162.3 |
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|Xab| |
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185.4 |
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RSD |
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1.1 (0.86 %) |
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Xxx |
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123.3 |
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Xyy |
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162.3 |
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Xzz |
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285.6 |
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ETA |
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0.136 |
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Øz,a |
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57.46 |
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Øa,OD |
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56.67 |
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Øz,OD |
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0.79 |
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In solid 2-chlorophenol, Batchelder et al. [1] observed the pure
nuclear quadrupole spectra. They determined for the hydroxyl deuterium,
Xzz = 210.05 kHz and ETA = 0.148. |
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| Table 3. Molecular structure parameters, ropt (Å
and degrees). |
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C(2)Cl |
1.7282 |
C(1)C(2)Cl |
119.42 |
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C(1)C(2) |
1.3987 |
C(1)C(2)C(3) |
120.47 |
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C(2)C(3) |
1.3882 |
C(2)C(3)C(4) |
120.27 |
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C(3)C(4) |
1.3894 |
C(3)C(4)C(5) |
119.62 |
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C(4)C(5) |
1.3892 |
C(4)C(5)C(6) |
120.16 |
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C(5)C(6) |
1.3882 |
C(5)C(6)C(1) |
120.71 |
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C(6)C(1) |
1.3936 |
C(6)C(1)C(2) |
118.76 |
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C(1)O(1) |
1.3527 |
C(2)C(1)O(1) |
118.39 |
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O(1)H |
0.9622 |
C(1)O(1)H |
108.92 |
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C(3)H(3) |
1.0836 |
C(2)C(3)H(3) |
118.71 |
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C(4)H(4) |
1.0838 |
C(3)C(4)H(4) |
119.79 |
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C(5)H(5) |
1.0843 |
C(4)C(5)H(5) |
120.36 |
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C(6)H(6) |
1.0871 |
C(5)C(6)H(6) |
120.34 |
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| Table 4. Atomic coordinates, ropt. Normal species. |
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a (Å) |
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b (Å) |
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Cl |
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2.070925 |
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0.504257
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C(1) |
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0.217218 |
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0.938691
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C(2) |
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0.350598 |
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0.339606
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C(3) |
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0.457034 |
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1.468667
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C(4) |
- |
1.840449 |
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1.340207
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C(5) |
- |
2.412412 |
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0.074225
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C(6) |
- |
1.605860 |
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1.055645
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O(1) |
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0.609253 |
- |
2.009604
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H |
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0.079323 |
- |
2.812724
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H(2) |
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0.013115 |
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2.444940
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H(3) |
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2.463608 |
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2.226913
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H(5) |
- |
3.490701 |
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0.039950
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H(6) |
- |
2.050530 |
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2.047689
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| Table 5. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt |
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A |
2980.8 |
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B |
1557.3 |
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C |
1022.9 |
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[1] L.S.Batchelder, J.Clymer, and J.L.Rangle, J.Chem.Phys. 74,4791(1981). |
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Chlorobenzene
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Phenol
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1,2-Dichlorobenzene |
1,2-Chlorofluorobenzene |
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1,3-Dichlorobenzene |
1,3-Chlorofluorobenzene |
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1,4-Dichlorobenzene |
1,4-Chlorofluorobenzene |
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Bromobenzene |
4-Chlorophenol |
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Fluorobenzene |
cis-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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Molecules/Deuterium |
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t2chlorophenol.html |
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Last
Modified 15 Oct 2004 |
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