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CH3-C6H4-NH2
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Toluidine (Methylaniline) |
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ortho |
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meta |
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Calculation was made of the N nqcc
tensors in ortho- and meta-toluidine on ropt
structures given by B3P86/6-31G(3d,3p) optimization. These are
compared with experimental nqcc's [1] in Tables 1 and 2.
Structure
parameters are given in Table 3. Rotational constants are given
in Table 4.
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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 principal
axes of the nqcc tensor. Øz,c is the angle
between the z- and c-axes. |
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RMS is the root mean square
difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation for
the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's, which
may be taken as an estimate of the uncertainty in the calculated nqcc's
(notwithstanding inaccuracies in the optimized structure). |
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Table 1. Nitrogen
nqcc tensors
in o-Toluidine (MHz). Calculation was made of the ropt
structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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1.838 |
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2.01(1) |
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Xbb |
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2.100 |
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2.05(3) |
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Xcc |
- |
3.938 |
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4.06(3) |
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Xab |
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0.180 |
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Xac |
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1.597 |
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Xbc |
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0.347 |
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RMS |
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0.13 (4.6 %)
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.452 |
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Xyy |
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1.912 |
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Xzz |
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4.363 |
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ETA |
- |
0.124 |
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Øz,c |
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14.60 |
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Table 2. Nitrogen
nqcc tensors
in m-Toluidine (MHz). Calculation was made of the ropt
structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.105 |
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2.18(5) |
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Xbb |
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2.009 |
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2.05(5) |
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Xcc |
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4.114 |
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4.23(5) |
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Xab |
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0.072 |
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Xac |
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1.320 |
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Xbc |
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0.845 |
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RMS |
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0.08 (3.0 %)
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.514 |
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Xyy |
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1.971 |
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Xzz |
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4.485 |
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ETA |
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0.121 |
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Øz,c |
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13.31 |
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| Table 3. Toluidine.
Selected structure parameters, ropt (Å and
degrees). Complete structures are given
here in Z-matrix (G03 input file)
format. |
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| ortho-Toluidine |
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CN |
1.3963 |
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NH(12) |
1.0102 |
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NH(13) |
1.0101 |
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CNH(12) |
114.44 |
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CNH(13) |
113.68 |
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HNH |
110.60 |
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| meta-Toluidine |
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CN |
1.3953 |
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NH(12) |
1.0101 |
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NH(13) |
1.0101 |
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CNH(12) |
113.97 |
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CNH(13) |
113.91 |
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HNH |
110.61 |
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| Table 3.
Toluidine.
Rotational constants (MHz). |
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ortho-Toluidine |
meta-Toluidine |
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Calc.
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Expt. [1] |
Calc. |
Expt. [1] |
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| A |
3255.0 |
3230.30(1) |
3660.7 |
3502.95(2) |
| B |
2200.4 |
2188.818(2) |
1800.0 |
1923.685(6) |
| C |
1325.5 |
1316.931(1) |
1217.3 |
1210.334(3) |
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N-(Dimethylamino)benzonitrile |
(N-Dimethyl)aniline |
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Aniline |
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[1] R.G.Bird and D.W.Pratt,
J.Mol.Spectrosc. 266,81(2011). |
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Table of Contents |
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Molecules/Nitrogen |
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toluidine.html |
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Last
Modified 13 March 2011 |
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