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C10H19NO
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in (-)-Lupinine trans-CG-
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Calculation of the
nitrogen nqcc's in (-)-lupinine, trans-CG- was made here on ropt molecular structures given by B3P86/6-31G(d,p) and B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's [1] in Table 1. Structure parameters are given here in Z-matrix format, rotational constants in Table 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 the principal axes
of the nqcc tensor. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental 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 (-)-Lupinine, trans-CG- (MHz). Calculation was made
on the (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) ropt molecular 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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2.041
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2.038
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1.9973(93)
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Xbb |
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1.093
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1.063
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1.062(13)
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Xcc |
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3.134
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3.101
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3.059(22)
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Xab |
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0.616
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0.625
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Xac |
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1.326
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1.323
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Xbc |
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2.707
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2.726
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RMS |
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0.053 (2.6 %)
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0.034 (1.7 %)
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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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2.344
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2.343
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Xyy |
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2.424
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2.421
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Xzz |
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4.768
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4.764
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ETA |
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0.0169
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0.0162
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| Table 2. (-)-Lupinine, trans-CG- Rotational Constants (MHz). Calculation was made
on the (1) B3P86/6-31G(d,p) and (2) B3P86/6-31G(3d,3p) ropt molecular structures. |
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ropt(1) |
ropt(2) |
Expt [1] |
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A
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1436.2
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1429.1
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1414.12625(12)
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B
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813.3
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817.6
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811.67170(13)
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C
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678.6
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678.9
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671.53001(15)
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[1] M.K.Jahn, D.Dewald, M.Vallejo-López, E.J.Concinero, A.Lesarri, and J.-U.Grabow, J.Phys.Chem. A 117,13673(2013).
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Scopoline
| Tropinone
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Anabasine
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Nicotine
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Table of Contents |
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Molecules/Nitrogen |
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Lupinine.html |
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Last
Modified 30 Sept 2013 |
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