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HCC-CH2CH2CH2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in 5-Hexynenitrile anti-anti |
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Calculation of the nitrogen nqcc's in the anti-anti conformer of 5-hexynenitrile was made on an approximate equilibrium molecular structure (~ re) derived ab
initio as described here. These nqcc's are
compared in Table 1 with the experimental values of Utzat et al. [1].
Structure parameters are given in Table 2, rotational constants in Table 3. |
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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 Cs 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 standard deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's. |
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Table 1.
Nitrogen nqcc's in 5-Hexynenitrile, anti-anti (MHz). Calcculation was made on the ~ re structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.151 |
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2.18(9) |
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Xbb |
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0.082 |
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0.59(5) |
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Xcc |
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2.070 |
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1.59 |
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|Xab| |
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2.998 |
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RMS |
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0.40 (28 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.165 |
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Xyy |
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2.070 |
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Xzz |
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4.234 |
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ETA |
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0.022 |
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Øz,a |
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34.79 |
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Øa,CN |
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35.00 |
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Øz,CN |
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0.22 |
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| Table 2. 5-Hexynenitrile, anti-anti. Heavy atom molecular structure parameters (Å
and degrees). ~ re with interatomic angles given by MP2/6-311+G(2d,p) optimization. Complete structure is given here in Z-matrix format. |
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NC(2) |
1.1561 |
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C(2)C(3) |
1.4607 |
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C(3)C(4) |
1.5277 |
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C(4)C(5) |
1.5274 |
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C(5)C(12) |
1.4594 |
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C(12)C(13) |
1.203 (assumed) |
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NC(2)C(3) |
178.88 |
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C(2)C(3)C(4) |
111.91 |
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C(3)C(4)C(5) |
110.68 |
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C(4)C(5)C(12) |
111.88 |
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C(5)C(12)C(13) |
178.59 |
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Click on image to enlarge. |
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| Table 3.
Rotational Constants (MHz). |
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Calc. ~ re |
Expt. [1] |
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A |
11 728.5 |
11 719.009(18) |
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B |
964.8 |
959.6571(13) |
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C |
906.4 |
901.7685(8) |
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[1] K.A.Utzat, Ph.D Dissertation, University of Connecticut, 2004. Advisor: R.K.Bohn. |
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5-Hexynenitrile, anti-gauche |
n-Butyl Cyanide, anti-anti |
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5-Hexynenitrile, gauche-anti |
n-Butyl Cyanide, anti-gauche |
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n-Butyl Cyanide, gauche-anti |
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Table of Contents |
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Molecules/Nitrogen |
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HCCCH2CH2CH2CN_AA.html |
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Last
Modified 24 April 2008 |
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