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NH2-C(=O)-CH2F |
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
2-Fluoroacetamide
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Calculation of the
nitrogen nqcc's in 2-fluoroacetamide (aka alpha-fluoroacetamide) was
made here on molecular
structures given by HF/6-311++G(3df,3pd) and HF/aug-cc-pVTZ
optimizations. 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
2-Fluoroacetamide (MHz). Calculation was made on the (1)
HF/6-311++G(3df,3pd) and (2) HF/aug-cc-pVTZ(G03) 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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1.771 |
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1.765 |
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1.6595(26) |
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Xbb |
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1.999 |
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2.002 |
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2.0413(27) |
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Xcc |
- |
3.770 |
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3.767 |
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3.7008(27) |
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|Xab| |
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0.144 |
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0.143 |
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RMS |
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0.080 (3.2 %) |
0.075 (3.1 %) |
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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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1.701 |
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1.697 |
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Xyy |
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2.069 |
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2.070 |
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Xzz |
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3.770 |
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3.767 |
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ETA |
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0.097 |
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0.099 |
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Øy,a |
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64.13 |
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64.80 |
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Øa,NH(1) |
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30.95 |
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31.00 |
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Øy,NH(1) |
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33.18 |
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33.80 |
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Øy,NH(6) |
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86.80 |
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86.16 |
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| Table 2.
2-Fluoroacetamide. Molecular structure parameters (Å
and degrees). |
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ropt (1) =
HF/6-311++G(3df,3pd) optimization. |
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ropt (2) =
HF/aug-cc-pVTZ(G03) optimization. |
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| Point Group: Cs |
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ropt (1) |
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ropt (2) |
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NH(1) |
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0.9911 |
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0.9909 |
| NH(6) |
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0.9890 |
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0.9888 |
| NC |
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1.3399 |
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1.3403 |
| C=O |
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1.1917 |
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1.1934 |
| CC |
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1.5154 |
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1.5156 |
| CF |
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1.3608 |
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1.3633 |
| CH(8,9) |
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1.0792 |
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1.0795 |
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CNH(1) |
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118.62 |
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118.63 |
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CNH(6) |
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119.98 |
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119.97 |
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NC=O |
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124.56 |
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124.54 |
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NCC |
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116.28 |
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116.30 |
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CCF |
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112.30 |
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112.30 |
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CCH(8,9) |
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108.54 |
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108.57 |
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H(8,9)CCN |
± |
120.47 |
± |
120.45 |
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| Table 3. 2-Fluoroacetamide.
Rotational Constants (MHz). Normal Species. |
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ropt (1) =
HF/6-311++G(3df,3pd) optimization. |
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ropt (2) =
HF/aug-cc-pVTZ(G03) optimization. |
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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [1] |
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A |
10095.5 |
10086.3 |
9884.3746(15) |
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B |
4153.7 |
4145.8 |
4059.6776(5) |
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C |
2997.6 |
2992.7 |
2932.4746(6) |
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[1] N.Heineking and H.Dreizler,
Z.Naturforsch. 48a,787(1993).
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K.-M.Marstokk and H.Møllendal,
J.Mol.Struct. 22,287(1974). |
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Acetamide |
N-Methylacetamide |
N-Ethylformamide |
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Formamide |
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Table of Contents |
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Molecules/Nitrogen |
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FAcetamide.html |
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Last
Modified 9 May 2006 |
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