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C6H5CN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
Benzonitrile |
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Calculation was made here of the
nitrogen nqcc's in benzonitrile on the substitution molecular structure
of Casado et al. [1], and on a structure given by B3P86/6-31G(3d,3p)
optimization. These are compared in Tables 1 and 2 with the
experimental nqcc's of Wohlfart et
al. [2]. Structure parameters are compared in Table 3.
Substitution structure parameters of Bak et al. [3] are also
shown for in Table 3. |
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In Tables 1 and 2, RMS is the
root mean square difference between calculated and experimental nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation of
the B3PW91/6-311+G(df,pd) model for calculation of nitrogen nqcc's. |
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Table 1. Nitrogen nqcc's in C6H5CN
(MHz). Calculation
was made on the substitution structure of Casado et al. [1]. |
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Calc. |
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Expt. [2] |
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14N |
Xaa |
- |
4.236 |
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4.23738(36) |
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Xbb |
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2.295 |
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2.2886(11) |
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Xcc |
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1.941 |
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1.9488(11) |
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ETA * |
- |
0.084 |
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RMS |
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0.006 (0.2 %) |
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RSD |
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0.030 (1.3 %) |
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* ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz. |
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Table 2. Nitrogen nqcc's in C6H5CN
(MHz). Calculation
was made on the B3P86/6-31G(3d,3p) structure. |
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Calc. |
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Expt. [2] |
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14N |
Xaa |
- |
4.241 |
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4.23738(36) |
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Xbb |
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2.307 |
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2.2886(11) |
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Xcc |
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1.934 |
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1.9488(11) |
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ETA * |
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0.088 |
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RMS |
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0.014 (0.5 %) |
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RSD |
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0.030 (1.3 %) |
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* ETA = (Xbb - Xcc)/Xaa
= (Xxx - Xyy)/Xzz. |
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| Table 3. Molecular structure
parameters (Ĺ and degrees). |
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rs [1] |
rs [3] |
ropt |
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C(1)C(2) |
1.3876 |
1.391 |
1.3988 |
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C(2)C(3) |
1.3956 |
1.393 |
1.3871 |
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C(3)C(4) |
1.3974 |
1.400 |
1.3909 |
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C(1)C |
1.4507 |
1.455 |
1.4290 |
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CN |
1.1581 |
1.159 |
1.1580 |
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C(2)H(2) |
1.0803 |
1.069 |
1.0839 |
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C(3)H(3) |
1.0822 |
1.082 |
1.0844 |
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C(4)H(4) |
1.0796 |
1.081 |
1.0849 |
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C(6)C(1)C(2) |
121.82 |
122.5 |
120.21 |
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C(1)C(2)C(3) |
119.00 |
118.45 |
119.61 |
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C(2)C(3)C(4) |
120.06 |
120.3 |
120.18 |
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C(3)C(4)C(5) |
120.05 |
120.0 |
120.21 |
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C(1)C(2)H(2) |
120.36 |
121.8 |
119.54 |
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C(2)C(3)H(3) |
120.01 |
119.9 |
119.71 |
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[1] J.Casado, L.Nygaard, and
G.O.Sřrensen, J.Mol.Struct. 8,211(1971). |
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[2] K.Wohlfart, M.Schnell,
J.-U.Grabow, and J.Küpper, J.Mol.Spectrosc. 247,119(2008). |
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[3] B.Bak, D.Christensen,
W.B.Dixon, L.Hansen-Nygaard, and J.Rastrup-Andersen, J.Chem.Phys.
37,2027(1962). |
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M.Kamaee, M.Sun, H.Luong, and J. van Wijngaarden, J.Phys.Chem. A 119(41),10279(2015).: 1.5Xaa = -6.35579(76) and 0.25(Xbb - Xcc) = 0.08490(31) MHz.
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"Accurate
Determination of the Deformation of the Benzene Ring upon
Substitution: Equilibrium Structures of Benzonitrile and
Phenylacetylene" H.D.Rudolph, J.Demaison, and A.G.Császár,
J.Phys.Chem. A 117,12969(2013).
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U.Dahmen, W.Stahl, and H.Dreizler,
Ber.Bunsenges.Phys.Chem. 98,970(1994): Xaa, Xbb,
Xcc = -4.2391(18), 2.2893, 1.9498 MHz. |
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O.Böttcher and D.H.Sutter,
Z.Naturforsch. 43a,47(1988). |
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E.Fliege, G.Bestmann, R.Schwarz, and H.Dreizler, Z.Naturforsch. 36a,1124(1981): Xaa, Xbb,
Xcc = -4.187(7), 2.301(8), 1.886(8) MHz. |
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K.Vormann, U.Andresen, N.Heineking, and H.Dreizler, Z.Naturforsch. 43a,283(1988): Xaa, Xbb,
Xcc = -4.244(4), 2.290(5), 1.954(5) MHz.
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HCN |
HCCCN |
CH2CHCN |
CH3CH2CN |
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o-Tolunitrile |
m-Tolunitrile |
p-Tolunitrile |
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o-Fluorobenzonitrile |
m-Fluorobenzonitrile |
p-Fluorobenzonitrile |
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2-Cyanopyridine |
3-Cyanopyridine |
4-Cyanopyridine |
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Table of Contents |
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Molecules/Nitrogen |
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C6H5CN.html |
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Last
Modified 13 Nov 2007 |
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