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C6H5-CH2CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
Benzyl Cyanide |
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Calculation of the nitrogen nqcc's
in benzyl cyanide (phenylacetonitrile) was made here on a molecular
structure given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Liu et al. [1] 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 the principal axes of the inertia tensor; 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
molecular plane. Ø (degrees) is the angle between its
subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
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RMS is the root mean square differene
between calculated and
experimental nqcc's (percent of average experimental nqcc). RSD
is the calibration residual standard deviation of the
B3PW91/6-311+G(df,pd) model for
calculation of the nqcc's. |
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Table 1. Nitrogen nqcc's in
Benzyl Cyanide (MHz). Calculation
was made on the B3P86/6-31G(3d,3p) ropt structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
- |
1.380 |
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1.313(2) |
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Xbb |
- |
0.615 |
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0.657(3) |
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Xcc |
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1.995 |
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1.970 |
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|Xab| |
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3.223 |
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RMS |
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0.048 (3.6 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.248 |
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Xyy |
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1.995 |
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Xzz |
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4.243 |
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ETA |
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0.595 |
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Øz,a |
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41.61 |
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Øa,CN |
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41.73 |
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Øz,CN |
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0.12 |
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| Table 2. Benzyl Cyanide.
Heavy atom structure parameters, ropt (Å
and degrees). Complete structure is given
here in Z-matrix format. |
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C(2)C(7) |
1.5166 |
| C(7)C(15) |
1.4562 |
| C(15)N |
1.1556 |
| C(2)C(7)C(15) |
114.45 |
| C(7)C(15)N |
179.95 |
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| C(2)C(3) |
1.3909 |
| C(3)C(4) |
1.3916 |
| C(4)C(5) |
1.3885 |
| C(5)C(6) |
1.3914 |
| C(6)C(1) |
1.3879 |
| C(1)C(2) |
1.3952 |
| C(1)C(2)C(3) |
119.30 |
| C(2)C(3)C(4) |
120.20 |
| C(3)C(4)C(5) |
120.32 |
| C(4)C(5)C(6) |
119.65 |
| C(5)C(6)C(1) |
120.08 |
| C(6)C(1)C(2) |
120.45 |
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| For comparison, the
B3P86/6-31G(3d,3p) optimized molecular structure of benzene is CC =
1.3909 Å and CH = 1.0851 Å. |
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| Table 3. Benzyl Cyanide.
Rotational Constants (MHz). |
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ropt |
Expt [1] |
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A |
4397.53 |
4346.815(5) |
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B |
1058.63 |
1057.373(3) |
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C |
857.71 |
856.642(3) |
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[1] X.-Z.Liu, R.K.Bohn,
S.A.Sorenson, and N.S.True, J.Mol.Struct. 243,325(1991). |
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Benzonitrile |
Acetonitrile |
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m-Fluorobenzonitrile |
o-Tolunitrile |
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p-Fluorobenzonitrile |
m-Tolunitrile |
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o-Fluorobenzonitrile |
p-Tolunitrile |
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Table of Contents
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Molecules/Nitrogen |
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C6H5_CH2CN.html |
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Last
Modified 15 Oct 2009 |
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