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2-Cl-C6H4CN
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 2-Chlorobenzonitrile
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 2-chlorobenzonitrile on a molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are given in Tables 1 - 3. Structure parameters are given in Table
4, atomic coordinates in Table 5, and rotational constants in Table 6. |
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In Tables 1 - 3, subscripts a,b,c
refer to the principal axes of the inertia tensor; subscripts 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.
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RSD
is the calibration residual standard deviation of the model for
calculation of the nqcc's. |
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Table 1. Nitrogen nqcc's in 2-35Cl-Benzonitrile (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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14N |
Xaa |
- |
2.562 |
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Xbb |
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0.562 |
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Xcc |
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2.000 |
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Xab |
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2.904 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.297 |
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Xyy |
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2.000 |
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Xzz |
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4.297 |
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ETA |
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0.069 |
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Øz,a |
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30.86 |
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Øa,CN |
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30.95 |
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Øz,CN |
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0.09 |
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Table 2. Chlorine nqcc's in 2-35Cl-Benzonitrile (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 |
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40.02 |
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Xbb |
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7.55 |
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Xcc |
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32.46 |
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Xab |
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52.78 |
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RSD |
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0.49 (1.1 %) |
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Xxx |
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41.66 |
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Xyy |
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32.46 |
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Xzz |
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74.12 |
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ETA |
- |
0.124 |
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Øz,a |
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32.87 |
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Øa,CCl |
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32.17 |
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Øz,CCl |
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0.70 |
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Table 3. Nitrogen and Chlorine nqcc's in 2-37Cl-Benzonitrile (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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14N |
Xaa |
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2.320 |
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Xbb |
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0.320 |
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Xcc |
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2.000 |
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Xab |
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3.022 |
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RSD |
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0.030 (1.3 %) |
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37Cl |
Xaa |
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34.87 |
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Xbb |
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9.28 |
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Xcc |
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25.58 |
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Xab |
- |
39.93 |
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RSD |
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0.44 (1.1 %) |
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| Table 4. 2-Chlorobenzonitrile. Molecular structure parameters, ropt (Å
and degrees). Z-Matrix. |
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C(1)C(2) |
1.4021 |
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C(2)C(3) |
1.3889 |
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C(3)C(4) |
1.3887 |
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C(4)C(5) |
1.3912 |
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C(5)C(6) |
1.3850 |
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C(6)C(1) |
1.4001 |
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C(6)C(1)C(2) |
119.11 |
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C(1)C(2)C(3) |
120.36 |
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C(2)C(3)C(4) |
119.72 |
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C(3)C(4)C(5) |
120.59 |
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C(4)C(5)C(6) |
119.78 |
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C(5)C(6)C(1) |
120.47 |
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C(1)C(10) |
1.4261 |
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C(10)N |
1.1578 |
N tilts away from Cl
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C(1)C(10)N |
178.36 |
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C(2)Cl |
1.7222 |
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C(1)C(2)Cl |
120.07 |
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C(3)H |
1.0830 |
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C(2)C(3)H |
119.20 |
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C(4)H |
1.0846 |
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C(3)C(4)H |
119.32 |
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C(5)H |
1.0836 |
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C(4)C(5)H |
120.37 |
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C(6)H |
1.0837 |
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C(5)C(6)H |
120.91 |
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| Table 5. 2-Chlorobenzonitrile. Atomic coordinates, ropt. Normal species. |
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a (Å) |
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b (Å) |
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C(1) |
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0.0185 |
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0.7664 |
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C(2) |
- |
0.0328 |
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0.6348 |
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C(3) |
- |
1.2562 |
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1.2924 |
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C(4) |
- |
2.4335 |
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0.5560 |
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C(5) |
- |
2.3981 |
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0.8347 |
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C(6) |
- |
1.1790 |
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1.4918 |
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H(7) |
- |
3.3852 |
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1.0761 |
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H(8) |
- |
3.3189 |
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1.4062 |
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H(9) |
- |
1.1301 |
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2.5745 |
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C(10) |
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1.2622 |
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1.4643 |
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N(11) |
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2.2552 |
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2.0597 |
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H(12) |
- |
1.2740 |
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2.3752 |
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Cl(13) |
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1.4249 |
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1.5518 |
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| Table 6. 2-Chlorobenzonitrile. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. |
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A |
1977.4 |
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B |
1393.7 |
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C |
817.5 |
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Benzonitrile |
1,2-Chlorofluorobenzene |
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Chlorobenzene |
1,2-Dichlorobenzene |
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ortho-Tolunitrile |
ortho-Fluorobenzonitrile |
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3-Chlorobenzonitrile |
4-Chlorobenzonitrile |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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2ClC6H4CN.html |
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Last
Modified 20 June 2006 |
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