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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
1,2,4-Tricyanobenzene |
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Calculation of the nitrogen nqcc's
in 1,2,4-tricyanobenzene was made here on a molecular
structure (Cs) given by
B3P86/6-31G(3d,3p) optimization. These are compared with the
experimental nqcc's of Hopf et al. [1] in Tables 1 - 3. Structure
parameters are
given in Table 4, rotational constants and dipole moments in Table 5. |
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In Tables 1 - 3, 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 1,2,4-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) |
Xaa |
- |
4.072 |
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4.048847(40) |
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Xbb |
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1.859 |
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1.891201(80) |
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Xcc |
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2.213 |
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2.157646(40) |
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|Xab| |
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1.584 |
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1.9283(30) |
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RMS |
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0.039 (1.4 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.256 |
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2.4623(16) |
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Xyy |
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2.213 |
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2.157646(10) |
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Xzz |
- |
4.468 |
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4.6199(15) |
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ETA |
- |
0.0095 |
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0.06594(32) |
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Øz,a |
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14.05 |
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16.497(19) |
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Øa,CN |
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14.24 |
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Øz,CN |
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0.19 |
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Table 2. Nitrogen nqcc's
in 1,2,4-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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0.508 |
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0.566751(20) |
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Xbb |
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1.653 |
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1.565488(45) |
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Xcc |
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2.162 |
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2.132239(26) |
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|Xab| |
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3.332 |
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3.0087(16) |
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RMS |
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0.063 (4.4 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.300 |
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1.9837(17) |
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Xyy |
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2.162 |
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2.132239(26) |
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Xzz |
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4.462 |
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4.1160(17) |
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ETA |
- |
0.0310 |
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0.03608(42) |
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Øz,a |
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49.87 |
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49.7119(28) |
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Øa,CN |
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50.00 |
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Øz,CN |
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0.12 |
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Table 3. Nitrogen nqcc's
in 1,2,4-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(4) |
Xaa |
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4.128 |
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4.093065(37) |
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Xbb |
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1.990 |
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1.991751(77) |
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Xcc |
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2.137 |
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2.101315(40) |
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|Xab| |
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1.336 |
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1.3114(32) |
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RMS |
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0.029 (1.1 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.269 |
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2.2624(13) |
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Xyy |
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2.137 |
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2.101315(40) |
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Xzz |
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4.407 |
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4.3637(13) |
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ETA |
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0.0300 |
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0.03690(13) |
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Øz,a |
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11.80 |
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11.659(26) |
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Øa,CN |
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11.74 |
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Øz,CN |
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0.06 |
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| Table 4.
1,2,4-Tricyanobenzene.
Selected structure parameters, ropt (Å
and degrees). Complete structure is given
here in Z-matrix format. |
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C(6)C(14) |
1.4271 |
| C(14)N |
1.1589 |
| C(6)C(14)N |
178.61 |
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| C(5)C(12) |
1.4282 |
| C(12)N |
1.1586 |
| C(5)C(12)N |
178.89 |
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| C(3)C(10) |
1.4292 |
| C(10)N |
1.1590 |
| C(3)C(10)N |
179.74 |
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| Table 5.
1,2,4-Tricyanobenzene.
Rotational Constants (MHz) and Dipole Moments (D). |
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ropt |
Expt [1] |
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A |
1884.24 |
1891.26820366(43) |
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B |
634.77 |
631.74808224(29) |
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C |
474.81 |
473.47493138(11) |
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|µa| |
2.46 |
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|µb| |
3.01 |
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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 |
1,2,3-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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124CNBenzene.html |
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Last
Modified 14 Nov 2010 |
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