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C5H9NO
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
delta-Valerolactam |
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(2-Piperidone)
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Calculation was made of the N nqcc
tensor in delta-valerolactam on an ropt
structure given by B3P86/6-31G(3d,3p) optimization. These are
compared with experimental nqcc's [1] below in Table 1. Structure
parameters are given in Table
2, rotational constants and dipole moments in Table 3.
Imino hydrogen coordinates are compared in Table 4 with Kraitchman
coordinates determined by Kuse et al. [2].
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In Table 1, subscripts a,b,c
refer to the principal axes of the inertia tensor; x,y,z to principal
axes of the nqcc tensor. |
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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. |
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Table 1. Nitrogen
nqcc tensors
in delta-Valerolactam (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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2.310 |
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2.323(8) |
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Xbb |
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1.862 |
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1.86(1) |
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Xcc |
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4.172 |
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4.18(1) |
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Xab |
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0.013 |
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Xac |
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0.367 |
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Xbc |
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0.439 |
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RMS |
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0.01 (0.3 %)
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.334 |
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Xyy |
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1.890 |
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Xzz |
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4.224 |
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ETA |
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0.105 |
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Øz,n* |
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8.07 |
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* Øz,n is the angle
(degrees) between the z-principal axis and the normal to the CNC plane. |
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| Table 2.
delta-Valerolactam.
Selected structure parameters, ropt (Å and
degrees). Complete structure is given
here in Z-matrix (G03 input file)
format. |
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Parameter |
ropt |
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C(1)C(2) |
1.5246 |
| C(2)C(3) |
1.5167 |
| C(3)N |
1.3628 |
| NC(5) |
1.4530 |
| C(5)C(6) |
1.5195 |
| C(6)C(1) |
1.5224 |
| NH |
1.0105 |
| C(3)NC(5) |
127.26 |
| C(3)NH |
113.18 |
| C(5)NH |
118.31 |
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Table 3.
delta-Valerolactam.
Rotational constants (MHz), dipole moments (D).
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Calc. |
Expt. [1] |
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A |
4619.7 |
4590.9107(6) |
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B |
2504.4 |
2495.0392(6) |
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C |
1736.0 |
1731.0550(3) |
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|µa|
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4.36
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|µb| |
0.66
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|µc| |
0.14
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Table 4.
delta-Valerolactam, rs coordinates of imino hydrogen (Å).
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Calc. |
Expt. [2] |
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|a|
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0.912
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0.904(4) |
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|b|
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1.969
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1.966(2) |
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|c|
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0.095
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0.099(38) |
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Piperidine
| 4-Piperidone
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1-Methyl-4-Piperidone |
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[1] R.G.Bird, V.Vaquero-Vara,
D.P.Zaleski, B.H.Pate, and D.W.Pratt, J.Mol.Spectrosc. 280,42(2012). |
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[2] N.Kuze, H.Funahashi, M.Ogawa, H.Tajiri, Y.Ohta, T.Usami, T.Sakaizumi, and O.Ohashi, J.Mol.Spectrosc. 198,381(1999).
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Table of Contents |
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Molecules/Nitrogen |
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|
valerolactam.html |
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Last
Modified 22 Oct 2012 |
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