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CH3CH2-NH-CH2CH3 |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
Diethylamine
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Nitrogen nqcc's in diethylamine were
determined by Nguyen and Stahl [1]. |
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Calculation of the 14N
nqcc tensors was made here on molecular structures derived by
MP2/6-311+G(d,p), MP2/6-311+G(df,pd), and MP2/6-311+G(3df,3pd)
optimizations. Calculated and experimental nqcc's are compared in
Table 1. Structure parameters are given in Table 2, rotational
constants and dipole moment components 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 Diethylamine
(MHz). Calculation was made on (1) MP2/6-311+G(d,p), (2)
MP2/6-311+G(df,pd), and (3) MP2/6-311+G(3df,3pd)
optimized molecular structures. |
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Calc. (1)
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Calc. (2) |
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Calc. (3) |
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Expt. [1] |
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Xaa |
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2.689 |
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2.675 |
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2.669 |
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2.67576(37) |
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Xbb |
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0.769 |
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0.806 |
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0.861 |
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0.83284 * |
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Xcc |
- |
3.458 |
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3.481 |
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3.530 |
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3.50860 * |
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|Xbc| |
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3.041 |
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3.041 |
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2.990 |
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2.9199(92) |
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RMS |
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0.047 (2.0 %) |
0.022 (0.96 %) |
0.020 (0.88 %) |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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2.359 |
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2.383 |
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2.375 |
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2.30050 |
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Xyy |
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2.689 |
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2.675 |
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2.669 |
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2.67576 |
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Xzz |
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5.048 |
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5.058 |
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5.044 |
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4.97626 |
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ETA |
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0.0652 |
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0.0577 |
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0.0583 |
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0.075 |
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Øz,c |
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152.40 |
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152.59 |
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153.14 |
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Øc,NH |
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41.64 |
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42.18 |
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42.53 |
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Øz,NH |
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110.76 |
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110.41 |
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110.61 |
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* Calculated here from Xaa and
Xbb - Xcc = 4.34144(65) MHz [1]. |
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| Table 2.
Diethylamine. Selected structure
parameters (Å and
degrees). Complete structures are given here
in Z-matrix format. |
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ropt (1) =
MP2/6-311+G(d,p) optimization. |
| ropt (2) =
MP2/6-311+G(df,pd) optimization. |
| ropt (3) =
MP2/6-311+G(3df,3pd optimization. |
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ropt (1) |
ropt (2) |
ropt (3) |
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| NC(3) |
1.4606 |
1.4549 |
1.4558 |
| C(3)C(9) |
1.5232 |
1.5183 |
1.5172 |
| NC(3)C(9) |
110.67 |
110.78 |
110.61 |
| NH |
1.0183 |
1.0166 |
1.0150 |
| C(3)NH |
108.56 |
108.81 |
108.76 |
| C(9)C(3)NH |
56.43 |
55.91 |
55.65 |
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| Table 3. Diethylamine.
Rotational constants (GHz) and dipole moment components (D). |
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ropt (1) =
MP2/6-311+G(d,p) optimization. |
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ropt (2) =
MP2/6-311+G(df,pd) optimization. |
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ropt (3) =
MP2/6-311+G(3df,3pd) optimization. |
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Calc. ropt (1) |
Calc. ropt (2) |
Calc. ropt (3) |
Expt. [1] |
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A |
17.710 |
17.823 |
17.829 |
17.61499170(11) |
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B |
2.105 |
2.118 |
2.123 |
2.103650248(49) |
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C |
1.983 |
1.995 |
1.999 |
1.98133250(47) |
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|µb| |
0.41 |
0.39 |
0.40 |
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|µc| |
0.90 |
0.89 |
0.90 |
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[1] H.V.L.Nguyen and W.Stahl,
J.Chem.Phys. 135,024310(2011) |
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NH3 |
CH3NH2 |
CH3CH2NH2 |
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Dimethylamine |
Trimethylamine |
Quinuclidine |
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Table of Contents |
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Molecules/Nitrogen |
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Diethylamine.html |
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Last
Modified 14 July 2011 |
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