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C6H3-(CN)3
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
1,2,3-Tricyanobenzene |
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Calculation of the nitrogen nqcc's
in 1,2,3-tricyanobenzene was made here on a molecular
structure (C2V) given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Hopf et al. [1] in Tables 1 and 2.
Structure
parameters are
given in Table 3, rotational constants and dipole moments in Table 4. |
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In Tables 1 - 2, 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 1,2,3-Tricyanobenzene (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(1,3) |
Xaa |
- |
3.021 |
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2.93716(20) |
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Xbb |
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0.858 |
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0.80706(57) |
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Xcc |
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2.164 |
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2.13010(37) |
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|Xab| |
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2.756 |
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2.79(12) |
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RMS |
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0.060 (3.1 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.288 |
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2.29(10) |
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Xyy |
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2.164 |
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2.13010(37) |
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Xzz |
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4.452 |
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4.42(10) |
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ETA |
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0.0280 |
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0.037(23) |
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Øz,b |
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62.57 |
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61.94(60) |
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Øb,CN |
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62.87 |
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Øz,CN |
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0.30 |
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Table 2. Nitrogen nqcc's
in 1,2,3-Tricyanobenzene (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(2) |
Xaa |
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2.286 |
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2.28913(31) |
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Xbb |
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4.523 |
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4.47658(90) |
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Xcc |
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2.237 |
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2.18745(59) |
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RMS |
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0.039 (1.3 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.286 |
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2.28913(31) |
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Xyy |
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2.237 |
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2.18745(59) |
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Xzz |
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4.523 |
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4.47658(90) |
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ETA |
- |
0.0109 |
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0.02271(20) |
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| Table 3.
1,2,3-Tricyanobenzene.
Selected structure parameters, ropt (Å
and degrees). Complete structure is given
here in Z-matrix format. |
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C(6)C(10) |
1.4279 |
| C(10)N |
1.1588 |
| C(6)C(10)N |
178.17 |
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| C(5)C(12) |
1.4255 |
| C(12)N |
1.1587 |
| C(5)C(12)N |
180.00 |
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| C(4)C(14) |
1.4279 |
| C(14)N |
1.1588 |
| C(4)C(14)N |
178.17 |
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| Table 4.
1,2,3-Tricyanobenzene.
Rotational Constants (MHz) and Dipole Moments (D). |
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ropt |
Expt [1] |
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A |
1423.49 |
1413.898772(14) |
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B |
892.50 |
893.252893(12) |
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C |
548.56 |
547.3164030(58) |
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|µb| |
7.77 |
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[1] H.Hopf, C.Mlynek, R.J.McMahon,
J.L.Menke, A.Lesarri, M.Rosemeyer, and J.-U.Grabow, Chem.Eur.J.
16,14115(2010). |
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Benzonitrile |
1,2,4-Tricyanobenzene |
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Chlorobenzonitrile |
Tolunitrile |
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Fluorobenzonitrile |
Cyanophenol
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Table of Contents
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Molecules/Nitrogen |
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123CNBenzene.html |
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Last
Modified 14 Nov 2010 |
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