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H2C3HCN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in 3-Cyanocyclopropene
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Xcc for 14N in 3-cyanocyclopropene was determined by Su and Harmony [1]. Xaa and Xbb were not determined. |
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Calculation
of the
nitrogen nqcc's was made here on molecular
structures given by B3P86/6-31G(3d,3p) and MP2/6-311+G(d,p)
optimizations, the latter with correction for the CN bond length [2].
These are shown in Table 1.
Structure parameters are compared in Table 2, rotational
constants 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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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 3-Cyanocyclopropene (MHz). Calculation was made
on the (1) B3P86/6-31G(3d,3p) and (2) MP2/6-311+G(d,p) optimized 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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3.474 |
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3.428 |
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Xbb |
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1.832 |
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1.835 |
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Xcc |
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1.642 |
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1.593 |
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1.62(5) |
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|Xac| |
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2.052 |
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2.106 |
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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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2.364 |
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2.360 |
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Xyy |
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1.832 |
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1.835 |
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Xzz |
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4.196 |
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4.194 |
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ETA |
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0.127 |
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0.125 |
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Øz,a |
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19.37 |
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20.00 |
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Øa,CN |
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19.15 |
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19.84 |
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Øz,CN |
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0.22 |
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0.16 |
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| Table 2. 3-Cyanocyclopropene. Molecular structure parameters (Å
and degrees). |
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| The MP2/6-311+G(d,p) optimized
CN bond length is 1.1769 Å which, after correction, is
1.1573 Å. The B3P86/6-31G(3d,3p) optimized CN bond
length IS 1.1573 Å. |
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ropt (1) = B3P86/6-31G(3d,3p) optimization. |
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ropt (2) = MP2/6-311+G(d,p) optimization. |
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ropt (1) |
ropt (2) |
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C(7)N |
1.1573 |
1.1573 |
| C(1)C(7) |
1.4482 |
1.4534 |
| C(1)C(2) |
1.5067 |
1.5167 |
| C(1)H |
1.0898 |
1.0885 |
| C(2)H |
1.0771 |
1.0776 |
| C(2)C(1)C(3) |
50.58 |
50.85 |
| Dihedral angles are given |
H(4)C(1)C(7) |
112.78 |
113.82 |
| here in Z-matrix format. |
C(1)C(2)H |
143.53 |
143.55 |
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| Table 3. 3-Cyanocyclopropene. Rotational Constants (MHz). |
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ropt (1) = B3P86/6-31G(3d,3p) optimization. |
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ropt (2) = MP2/6-311+G(d,p) optimization. |
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Calc. ropt (1) |
Calc. ropt (2) |
Expt. [1] |
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A |
20165.4 |
19665.2 |
19876.036(6) |
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B |
3535.7 |
3533.5 |
3533.743(1) |
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C |
3415.0 |
3414.4 |
3417.839(1) |
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[1] C.-F.Su and M.D.Harmony, J.Mol.Spectrosc. 108,58(1984).
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[2] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol.Spectrosc. 177,232(1996). |
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Table of Contents |
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Molecules/Nitrogen |
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CHCHCHCN.html |
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Last
Modified 5 March 2006 |
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