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C6H11NO
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
equatorial 1-Methyl-4-Piperidone
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Calculation of the
nitrogen nqcc tensor in 1-methyl-4-piperidone was made here on molecular
structures given by PBE1PBE/6-311G(3d,3p) and mPW1PW91/6-311G(3d,3p)
optimizations, and on an reSE
structure derived by Demaison et al. [1]. These
are
compared with the
experimental nqcc's of Evangelisti et al. [2] in Table 1.
Structure parameters in
Z-matrix format are
given here. Rotational
constants and dipole moments are given in Table 2.
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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. Øc,z is the angle between
the c- and z-principal axes. 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 the nitrogen nqcc's.
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Table 1. 14N nqcc's in
1-Methyl-4-Piperidone
(MHz). Calculation was made on the (1) PBE1PBE/6-311G(3d,3p) and
(2) mPW1PW91/6-311G(3d,3p) optimized structures, and on the (3) reSE
structure. |
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Calc. (1)
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Calc. (2) |
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Calc. (3) |
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Expt. [2] |
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Xaa |
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2.689 |
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2.699 |
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2.622 |
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2.6477(65)
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Xbb |
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2.624 |
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2.634 |
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2.570 |
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2.5771(90)
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Xcc |
- |
5.313 |
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5.333 |
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5.192 |
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5.2249(90)
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|Xac| |
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0.302 |
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0.316 |
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0.151 |
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RMS |
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0.062 (1.8 %)
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0.076 (2.2 %)
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0.024 (0.70 %)
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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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2.700 |
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2.712 |
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2.625 |
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Xyy |
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2.624 |
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2.634 |
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2.570 |
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Xzz |
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5.324 |
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5.346 |
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5.195 |
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ETA |
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0.0143 |
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0.0146 |
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0.0107 |
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Øc,z |
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2.16 |
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2.25 |
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1.11 |
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| Table 2.
1-Methyl-4-Piperidone.
Rotational constants (MHz) and B3PW91/6-311+G(df,pd)
calculated dipole moments (D). |
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ropt (1) =
PBE1PBE/6-311G(3d,3p) optimization. |
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ropt (2)
= mPW1PW91/6-311G(3d,3p) optimization. |
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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [2] |
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A |
4382.05 |
4379.70 |
4321.51531(50)
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B |
1513.37 |
1512.65 |
1504.15271(13)
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C |
1214.16 |
1213.21 |
1208.03281(16)
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|µa| |
3.25 |
3.26 |
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|µb| |
0 (sym) |
0 (sym) |
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|µc| |
0.48 |
0.48 |
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[1] J.F.Demaison, N.C.Craig,
E.J.Cocinero, J.-U.Grabow, A.Lesarri, and H.D.Rudolf, J.Phys.Chem. A
116,8684(2012). |
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[2] L.Evangelisti, A.Lesarri, M.Jahn,
E.Cocinero, W.Caminati, and J.-U.Grabow, J.Phys.Chem. A, 115,9545(2011).
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Formamide |
Acetamide |
N-Ethylformamide |
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N-Acetylglycine |
Dimethylamine |
1-Asabicyclo[2.2.2.]octane |
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N-Methylacetamide |
Propionamide |
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trans-Formanilide |
Tropinone |
Trimethylamine |
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Table of Contents |
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Molecules/Nitrogen |
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NMPiperidone_eq.html |
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Last
Modified 22 Nov 2012 |
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