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NH2-C(=O)-CHCH2
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Acrylamide
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Calculation of the
nitrogen nqcc's in acrylamide was made here on molecular
structures given by HF/6-311+G(d,p) and HF/6-311++G(3df,3pd) optimizations, assuming Cs symmetry. These are
compared with the
experimental nqcc's [1] in Table 1. Structure parameters are
given in Table 2, rotational constants in Table 3.
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In Table 1, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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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 of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen nqcc's. |
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Table 1. 14N nqcc's in Acrylamide (MHz). Calculation was made
on the (1) HF/6-311+G(d,p) and (2) HF/6-311++G(3df,3pd) optimized structures. |
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Calc. (1)
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Calc. (2) |
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Expt. [1] |
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Xaa |
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1.981 |
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1.944 |
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1.87(26) |
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Xbb |
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2.078 |
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2.005 |
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2.73(16) |
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Xcc |
- |
4.060 |
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3.950 |
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4.60 |
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|Xab| |
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0.080 |
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0.048 |
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RMS |
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0.49 (16 %) |
0.56 (18 %) |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.936 |
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1.918 |
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Xyy |
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2.124 |
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2.031 |
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Xzz |
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4.060 |
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3.950 |
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ETA |
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0.046 |
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0.029 |
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Øz,c |
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0 |
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0 |
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| Table 2. Acrylamide. Molecular structure parameters (Å
and degrees). |
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ropt (1) = HF/6-311+G(d,p) optimization. |
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ropt (2) = HF/6-311++G(3df,3pd) optimization. |
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| Point Group: Cs |
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ropt (1) |
ropt (2) |
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NH(5) |
1.0056 |
0.9882 |
| NH(8) |
1.0081 |
0.9908 |
| NC(2) |
1.3704 |
1.3516 |
| C(2)=O(3) |
1.2227 |
1.1931 |
| C(2)C(4) |
1.4980 |
1.4946 |
| C(4)H(10) |
1.0880 |
1.0746 |
| C(4)C(6) |
1.3404 |
1.3143 |
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C(6)H(7) |
1.0847 |
1.0730 |
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C(6)H(9) |
1.0857 |
1.0726 |
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H(5)NC(2) |
122.35 |
122.35 |
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H(8)NC(2) |
118.44 |
118.52 |
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NC(2)O(3) |
122.54 |
122.25 |
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NC(2)C(4) |
114.06 |
114.72 |
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C(2)C(4)C(6) |
120.42 |
120.89 |
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C(2)C(4)H(10) |
118.73 |
118.06 |
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C(4)C(6)H(7) |
121.43 |
121.40 |
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C(4)C(6)H(9) |
119.72 |
120.48 |
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| Table 3. Acrylamide. Rotational Constants (MHz). Normal Species. |
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ropt (1) = HF/6-311+G(d,p) optimization. |
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ropt (2) = HF/6-311++G(3df,3pd) optimization. |
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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [1] |
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A |
10 637.3 |
11 093.3 |
10 049.549(22) |
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B |
4 207.9 |
4 271.3 |
4 287.924(12) |
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C |
3 015.2 |
3 083.9 |
3 035.806(12) |
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[1] K.-M.Marstokk, H.Møllendal, S.Samdal, J.Mol.Struct. 524,69(2000).
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Acetamide |
N-Methylacetamide |
N-Ethylformamide |
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Formamide |
2-Fluoroacetamide |
Propionamide |
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Table of Contents |
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Molecules/Nitrogen |
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Acrylamide.html |
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Last
Modified 14 July 2006 |
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