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4-Cl-C6H4CN
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Nitrogen and Chlorine
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Nuclear
Quadrupole Coupling Constants |
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in 4-Chlorobenzonitrile
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Calculation was made of the
nitrogen and chlorine nqcc tensors in 4-chlorobenzonitrile on a
molecular structure given by
B3P86/6-31G(3d,3p) optimization. These are given in Table
1. Structure parameters are given in Table 2, atomic coordinates
in Table 3, and rotational constants in Table 4. |
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In Table 1, 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. 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 and Chlorine nqcc's in 4-Chlorobenzonitrile (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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14N |
Xaa(zz) |
- |
4.257 |
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Xbb(xx) |
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2.341 |
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Xcc(yy) |
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1.916 |
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ETA |
- |
0.100 |
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RSD |
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0.030 (1.3 %) |
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35Cl |
Xaa(zz) |
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72.52 |
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64.0(9) * |
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Xbb(xx) |
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40.36 |
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29.4(118) |
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Xcc(yy) |
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32.16 |
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34.6 |
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ETA |
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0.113 |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa(zz) |
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57.15 |
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Xbb(xx) |
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31.81 |
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Xcc(yy) |
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25.34 |
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ETA |
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0.113 |
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RSD |
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0.44 (1.1 %) |
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* "These parameters are heavily
correlated mutually and the error limits given by the least squares
procedure for few lines are optimistic." [1] |
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| Table 2. 4-Chlorobenzonitrile. Molecular structure parameters, ropt (Å
and degrees). Z-Matrix. |
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C(1)C(2) |
1.3987 |
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C(2)C(3) |
1.3853 |
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C(3)C(4) |
1.3912 |
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C(6)C(1)C(2) |
119.88 |
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C(1)C(2)C(3) |
120.14 |
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C(2)C(3)C(4) |
119.29 |
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C(3)C(4)C(5) |
121.26 |
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C(1)C(7) |
1.4276 |
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C(7)N |
1.1582 |
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C(1)C(7)N |
180 (sym) |
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C(2)H |
1.0836 |
| Point Group: C2V |
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C(1)C(2)H |
119.67 |
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C(3)H |
1.0830 |
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C(2)C(3)H |
120.77 |
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| Table 3. 4-Chlorobenzonitrile. Atomic coordinates, ropt. Normal species. |
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a (Å) |
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b (Å) |
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C(1) |
- |
1.5301 |
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0 (sym) |
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C(2,6) |
- |
0.8295 |
± |
1.210565 |
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C(3,5) |
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0.5558 |
± |
1.2124 |
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C(4) |
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1.2381 |
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0 |
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H(9,13) |
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1.3756 |
± |
2.1465 |
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H(10,12) |
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1.1087 |
± |
2.1438 |
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C(7) |
- |
2.9577 |
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0 |
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N(8) |
- |
4.1159 |
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0 |
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Cl(11) |
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2.9665 |
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0 |
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| Table 4. 4-Chlorobenzonitrile. Rotational Constants
(MHz). Normal species. |
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Calc ropt |
Expt. [1] |
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A |
5678.4 |
5645.0(14) |
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B |
695.5 |
693.275(4) |
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C |
619.6 |
617.345(4) |
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[1] M.Onda, N.Saegusa, and I.Yamaguchi, J.Mol.Struct. 145,185(1986). |
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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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2-Chlorobenzonitrile |
3-Chlorobenzonitrile |
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Table of Contents
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Molecules/Nitrogen |
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Molecules/Chlorine |
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4ClC6H4CN.html |
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Last
Modified 20 June 2006 |
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