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CF3CF2CF2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
g-1-Cyanoperfluoropropane |
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Calculation of the nitrogen nqcc
tensor in the gauche
conformer
of 1-cyanoperfluoropropane was
made here on approximate equilibrium structures given by (1)
MP2/6-311+G(d,p)
and (2) MP2/6-311+G(2d,p) optimizations each with MP2/6-311+G(d,p) approximate equilibrium bond
lengths. These nqcc's are given in Table 1.
Structure parameters are given in Table 2, rotational constants
and dipole moments
in Table 3. |
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In Table 1, 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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RSD is the residual standard
deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. 14N
nqcc's in g-1-Cyanoperfluoropropane
(MHz). Calcultion was made on the (1) MP2/6-311+G(d,p) and (2)
MP2/6-311+G(2d,p) approximate re structures. |
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Calc (1)
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Calc (2) |
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Expt. |
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Xaa |
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1.295 |
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1.159 |
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Xbb |
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3.296 |
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3.144 |
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Xcc |
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2.001 |
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1.985 |
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|Xab| |
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2.389 |
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2.511 |
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|Xac| |
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0.642 |
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0.697 |
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|Xbc| |
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1.549 |
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1.544 |
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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2.421 |
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2.414 |
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Xyy |
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2.310 |
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2.313 |
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Xzz |
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4.731 |
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4.728 |
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ETA |
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0.0233 |
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0.0214 |
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Øz,CN |
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0.31 |
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0.24 |
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| Table 2.
g-1-Cyanoperfluoropropane.
Selected molecular
structure parameters (Å and degrees). Complete structures
are given here in Z-matrix
format. r(1) = MP2/6-311+G(d,p), and r(2)
= MP2/6-311+G(2d,p). |
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r(1) |
r(2) |
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C(4)N |
1.1564 |
1.1564 |
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C(3)C(4) |
1.4695 |
1.4695 |
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C(3)C(4)N |
179.28
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178.86 |
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C(2)C(3) |
1.5417 |
1.5417 |
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C(1)C(2) |
1.5360 |
1.5360 |
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C(2)C(3)C(4) |
113.36
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113.27 |
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C(1)C(2)C(3) |
115.96
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115.59 |
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| Table 3.
g-1-Cyanoperfluoropropane.
Rotational Constants (MHz) and Dipole Moments (D). Calc (1) =
MP2/6-311+G(d,p), and Calc (2) =
MP2/6-311+G(2d,p). |
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Calc (1) |
Calc (2) |
Expt. |
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A |
1333.3 |
1338.1 |
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B |
874.1 |
870.8 |
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C |
772.9 |
774.4 |
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|µa| |
0.69 |
0.75 |
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|µb| |
0.99 |
0.98 |
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|µc| |
0.38 |
0.37 |
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Energy: Etrans < Egauche
by about 1.3-1.6 kJ/mol. |
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1-Cyanopropane, trans |
1-Cyanopropane,
gauche |
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1-Cyanoperfluoropropane,
trans |
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Table of Contents |
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Molecules/Nitrogen |
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gCF3CF2CF2CN.html |
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Last
Modified 15 Sept 2010 |
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