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NCH2CH
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 2H-Azirine |
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Calculation of the nitrogen nqcc's was made
here on a molecular structure derived by B3LYP/6-31G(3d,3p) optimization. These are compared with the experimental nqcc's [1] in
Table 1. Structure parameters and atomic coordinates respectively
are given in Tables 2 and 3. Rotational constants are given in Table 4. |
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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.
The nqcc y-axis is chosen coincident with the inertia c-axis, these
are perpendicular to the symmetry plane of the molecule. 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 nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. Nitrogen nqcc's
in NCH2CH (MHz). Calculation was made on the B3LYP/6-31G(3d,3p) optimized molecular structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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1.036 |
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1.056(10) |
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Xbb |
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3.446 |
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3.431(10) |
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Xcc |
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2.410 |
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2.375(11) |
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|Xab| |
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0.196 |
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RMS |
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0.025 (1.1 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.045 |
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Xyy |
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2.410 |
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Xzz |
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3.454 |
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ETA |
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0.395 |
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Øz,b |
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2.50 |
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Øb,N=C |
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2.07 |
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Øz,N=C |
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4.57 |
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| Table 2. Molecular structure
parameters, ropt (Å and degrees). |
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N=C |
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1.252 |
| Z-Matrix |
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N-C |
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1.546 |
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C-C |
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1.448 |
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CHs |
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1.084 |
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CHa |
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1.087 |
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CNC |
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61.29 |
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CCHa |
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120.74 |
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N=CHs |
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138.95 |
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HaCHa |
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115.79 |
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| Table 3. Atomic Coordinates, ropt. |
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show than are significant.) |
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a (Å) |
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b (Å) |
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c (Å) |
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N |
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0.497729 |
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0.650743 |
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0.0 |
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C |
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0.452524 |
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0.600188 |
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0.0 |
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C |
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0.883810 |
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0.042310 |
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0.0 |
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H |
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1.134441 |
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1.442870 |
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0.0 |
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H |
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1.457402 |
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0.025664 |
± |
0.920628 |
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| Table 4. Rotational Constants (MHz) |
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ropt |
Expt. [1] |
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A |
35 888. |
35 615.5986(10) |
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B |
22 375. |
22 224.02407(62) |
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C |
15 198. |
15 064.61324(54) |
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[1] M.Bogey, J.-L.Destombes, J.-M.Denis, and J.-C.Guillemin, J.Mol.Spectrosc. 115,1(1986). |
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Ethylenimine |
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Table of Contents |
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Molecules/Nitrogen |
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NCH2CH.html |
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Last
Modified 12 Oct 2005 |
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