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C14H9CN
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
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Calculation was made here of the
nitrogen nqcc tensor in 9-cyanoanthracene on an ab initio structure given by
B3P86/6-31G(3d,3p)
optimization. These are compared in Table 1 with the
experimental nqcc's of Ohshima et
al. [1] and McNaughton et al. [2]. Structure parameters are given in Table 2, rotational
constants and dipole moments in Table 3. |
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In Table 1, subscripts
a,b,c refer to the principal axes of the inertia tensor, subscripts
x,y,z to the principal axes of the nqcc tensor. 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 efg's/nqcc's. |
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Table 1. 14N nqcc's in
9-Cyanoanthracene
(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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Expt. [2] |
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Xaa, yy
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2.373
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2.299(3) |
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2.3045(32)
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Xbb, zz
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4.180
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4.191(4) |
- |
4.1902(17)
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Xcc, xx
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1.807
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1.893(4) |
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1.8856(17)
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RMS
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0.066 (2.4 %) |
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0.060 (2.2 %) |
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RSD
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0.030 (1.3 %) |
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| Table 2. 9-Cyanoanthracene.
Selected structure parameters, ropt (Å and
degrees). Complete structure is given here in Z-matrix format. |
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C(21)N |
1.1596 |
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| C(8)C(21) |
1.4243 |
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| C(4)C(8) |
1.4097 |
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| C(9)C(8) |
1.4097 |
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| C(8)C(21)N |
180.00 |
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| C(4)C(8)C(9) |
121.69 |
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| Table 3.
9-Cyanoanthracene. Rotational constants (MHz) and dipole
moments (D). |
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Calc |
Expt [1] | Expt [2] |
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A |
990.4 |
985.85314(16) | 985.8526447(95)
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B |
453.8 |
451.20495(11) | 451.2051876(206)
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C |
311.2 |
309.61252(11) | 309.6126249(178)
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|µb| |
4.75 |
4.406(7) |
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[1] Y.Ohshima, R.Kanya, Y.Sumiyoshi,
and Y.Endo, J.Mol.Spectrosc. 223,148(2004).
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[2] D.McNaughton, M.K.Jahn, M.J.Travers, D.Wachsmuth, P.D.Godfrey, and J.-U.Grabow, MNRAS 476,5268(2018).
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Benzonitrile | 1-Cyanonaphthalene
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2-Cyanonaphthalene |
9-Cyanophenanthrene
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Table of Contents |
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Molecules/Nitrogen |
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9CNAnthracene.html |
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Last
Modified 26 May 2019 |
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