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CF3(CF2)5CF2CN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in n-Perfluoroheptyl
Cyanide gauche-anti
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Calculation of the nitrogen nqcc's in n-perfluoroheptyl cyanide, GA
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 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-perfluoroheptyl
cyanide, GA (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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1.995 |
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1.991 |
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Xbb |
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4.351 |
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4.344 |
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Xcc |
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2.356 |
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2.353 |
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|Xab| |
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1.444 * |
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1.440 * |
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|Xac| |
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0.175 |
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0.172 |
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|Xbc| |
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0.674 |
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0.662 |
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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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2.302 |
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2.296 |
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Xyy |
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2.431 |
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2.425 |
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Xzz |
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4.733 |
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4.722 |
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ETA |
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0.0271 |
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0.0272 |
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Øz,CN |
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0.31 |
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0.31 |
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* The algebraic sign of the product XabXacXbc is
negative. |
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| Table 2.
n-Perfluoroheptyl Cyanide, GA.
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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1.5459 |
| C(2)C(3) |
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1.5507 |
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1.5492 |
| C(3)C(4) |
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1.5540 |
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1.5524 |
| C(4)C(5) |
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1.5536 |
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1.5520 |
| C(5)C(6) |
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1.5502 |
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1.5487 |
| C(6)C(7) |
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1.5554 |
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1.5537 |
| C(7)C(8) |
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1.4758 |
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1.4776 |
| C(8)N(9) |
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1.1534 |
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1.1544 |
| C(1)C(2)C(3) |
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113.83 |
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113.83 |
| C(2)C(3)C(4) |
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112.89 |
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112.89 |
| C(3)C(4)C(5) |
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112.78 |
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112.78 |
| C(4)C(5)C(6) |
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112.99 |
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112.99 |
| C(5)C(6)C(7) |
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113.59 |
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113.59 |
| C(6)C(7)C(8) |
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113.18 |
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113.18 |
| C(7)C(8)N(9) |
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178.69 |
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178.69 |
| C(1)C(2)C(3)C(4) |
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163.26 |
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163.26 |
| C(2)C(3)C(4)C(5) |
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162.03 |
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162.03 |
| C(3)C(4)C(5)C(6) |
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162.37 |
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162.37 |
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C(4)C(5)C(6)C(7) |
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162.23 |
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162.23 |
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C(5)C(6)C(7)C(8) |
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74.02 |
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74.02 |
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C(6)C(7)C(8)N(9) |
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124.45 |
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124.46 |
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| Table 3.
n-Perfluoroheptyl Cyanide, GA. Rotational
Constants (MHz). |
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ropt |
~ re |
Expt. |
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A |
627.5 |
625.1 |
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B |
131.8 |
131.9 |
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C |
130.5 |
130.6 |
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Note: Etransoid <
EGA by 0.47 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-Perfluoroheptyl
Cyanide transoid |
n-Perfluorobutyl
Cyanide GA |
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n-Perfluoropentyl
Cyanide GA |
n-Perfluorohexyl
Cyanide GA |
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Table of Contents |
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Molecules/Nitrogen |
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C7F15CN_GA.html |
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Last
Modified 26 May 2010 |
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