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CF3(CF2)6CF2CN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in n-Perfluorooctyl
Cyanide transoid
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Calculation of the nitrogen nqcc's in n-perfluorooctyl cyanide, transoid
was made on structures given by
B3P86/6-31G(2d) optimization (ropt), and on this same
structure but with empirically derived
equilibrium CF, C-C, and CN bond lengths
(~ re).
These calculated 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
principal axes of the inertia tensor; subscripts x,y,z to principal
axes
of the nqcc tensor. Øz,CN (degrees) is the
angle between the principal z-axis of the nqcc tensor and the CN bond
axis. 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 the nitrogen nqcc's,
which may be taken as an estimate of the uncertainty in the calculated
nqcc's (unertainties in the structures not-with-standing). |
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Table 1. 14N nqcc's
in n-perfluorooctyl
cyanide, transoid (MHz).
Calculation was made on ropt and ~ re structures
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ropt |
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~ re |
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Expt. |
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Xaa |
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2.210 |
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Xbb |
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0.660 |
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Xcc |
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1.550 |
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|Xab| |
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2.870 * |
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|Xac| |
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1.872 |
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|Xbc| |
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1.169 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.322 |
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Xyy |
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2.434 |
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Xzz |
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4.756 |
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ETA |
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0.0237 |
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Øz,CN |
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* The algebraic sign of the product XabXacXbc is
negative. |
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| Table 2.
n-Perfluorooctyl Cyanide, transoid.
Selected structure parameters, ropt and ~
re (Å and degrees). Complete
structures are given here in
Z-matrix format. |
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ropt |
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~ re |
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| C(1)C(2) |
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1.5472 |
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| C(2)C(3) |
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1.5507 |
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| C(3)C(4) |
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1.5543 |
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| C(4)C(5) |
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1.5550 |
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| C(5)C(6) |
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1.5552 |
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| C(6)C(7) |
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1.5535 |
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| C(7)C(8) |
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1.5522 |
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| C(8)C(9) |
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1.4788 |
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| C(9)N |
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1.1534 |
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| C(1)C(2)C(3) |
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113.88 |
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| C(2)C(3)C(4) |
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112.87 |
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| C(3)C(4)C(5) |
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112.74 |
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| C(4)C(5)C(6) |
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112.70 |
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| C(5)C(6)C(7) |
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112.59 |
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| C(6)C(7)C(8) |
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113.68 |
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| C(7)C(8)C(9) |
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110.10 |
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| C(8)C(9)N |
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179.47 |
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| C(1)C(2)C(3)C(4) |
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163.22 |
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| C(2)C(3)C(4)C(5) |
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161.87 |
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| C(3)C(4)C(5)C(6) |
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161.81 |
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| C(4)C(5)C(6)C(7) |
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161.75 |
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| C(5)C(6)C(7)C(8) |
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162.48 |
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| C(6)C(7)C(8)C(9) |
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168.88 |
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C(7)C(8)C(9)N |
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61.19 |
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| Table 3.
n-Perfluorooctyl Cyanide, transoid.
Rotational
Constants (MHz). |
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ropt |
~ re |
Expt. |
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A |
599.4 |
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B |
91.5 |
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C |
90.7 |
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|µa| |
1.28 |
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|µb| |
0.62 |
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|µc| |
0.49 |
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Note: Etransoid <
EGA by 0.34 kJ/mol as calculated at the B3PW91/6-311+G(df)
level of theory on the B3P86/6-31G(2d) opt structures. |
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n-Perfluorooctyl
Cyanide GA |
n-Perfluorobutyl
Cyanide transoid |
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n-Perfluoropentyl
Cyanide transoid |
n-Perfluorohexyl
Cyanide transoid |
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Table of Contents |
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Molecules/Nitrogen |
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C8F17CN_transoid.html |
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Last
Modified 23 June 2010 |
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