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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-gauche |
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Calculation of the nitrogen nqcc's in the anti-gauche 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. Øz,CN (degrees)
is the angle between the z-principal axis and the CN bond axis. 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-gauche (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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0.514 |
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0.502(5) |
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Xbb |
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2.503 |
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2.493(3) |
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Xcc |
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1.990 |
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1.991 |
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|Xab| |
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2.782 * |
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|Xac| |
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0.392 |
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|Xbc| |
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0.577 |
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RMS |
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0.009 (0.55 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.185 |
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Xyy |
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2.053 |
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Xzz |
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4.238 |
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ETA |
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0.031 |
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Øz,CN |
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0.25 |
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* The algebraic sign of the product XabXacXbc is negative. |
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| Table 2. 5-Hexynenitrile, anti-gauche. 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) |
1.1564 |
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C(2)C(3) |
1.4622 |
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C(3)C(4) |
1.5282 |
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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) |
178.58 |
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C(2)C(3)C(4) |
111.82 |
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C(3)C(4)C(5) |
112.11 |
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C(4)C(5)C(12) |
111.66 |
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C(5)C(12)C(13) |
178.42 |
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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 |
7 384.8 |
7 372.7740(6) |
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B |
1 201.8 |
1 191.17918(15) |
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C |
1 088.3 |
1 078.87035(9) |
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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-anti |
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_AG.html |
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Last
Modified 24 April 2008 |
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