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CH2CN-CH=CH2
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in gauche-3-Cyanopropene
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Calculation of the nitrogen nqcc
tensor
was made here on a molecular structure given by MP2/aug-cc-pVTZ(G03) with ~re
bond lenghts for C-C, C=C, and CN. These calculated nqcc's
are given 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. Ø (degrees) is the angle between its
subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RSD is the calibration residual
standard deviation of
the B3PW91/6-311+G(df,pd) model for calculation of the nqcc's, which
may be
taken as an estimate of the uncertainty in the calculated nqcc's. |
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Table 1. Nitrogen nqcc's
in gauche 3-Cyanopropene (MHz). Calculation was made on the
MP2/aug-cc-pVTZ(G03) optimized molecular structure with ~re
bond lenghts for C-C, C=C, and CN. |
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Calc. |
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Expt. |
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14N |
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Xaa |
- |
2.714 |
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Xbb |
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0.610 |
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Xcc |
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2.104 |
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|Xab| |
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2.694 * |
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|Xac| |
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0.146 |
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|Xbc| |
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0.193 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.016 |
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Xyy |
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2.210 |
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Xzz |
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4.226 |
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ETA |
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0.046 |
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Øz,CN |
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0.31 |
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* The algebraic sign of the product XabXacXbc is
negative.
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| Table 2. gauche 3-Cyanopropene. Heavy
atom structure parameters
(Å and degrees). MP2/aug-cc-pVTZ(G03) optimized molecular
structure with ~re bond lenghts for C-C, C=C, and
CN. Complete structure is given
here in Z.matrix format. |
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C(4)C(2) |
1.3292 |
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| C(2)C(3) |
1.5026 |
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| C(3)C(9) |
1.4634 |
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| C(9)N |
1.1560 |
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| C(4)C(2)C(3) |
123.17 |
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| C(2)C(3)C(9) |
111.49 |
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| C(3)C(9)N |
178.98 |
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| C(4)C(2)C(3)C(9) |
122.75 |
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| C(2)C(3)C(9)N |
18.07 |
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| Table 3. gauche 3-Cyanopropene.
Rotational Constants (MHz) and Dipole Moments (Debye). |
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Calc |
Expt [1] |
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A |
19162.57 |
19707.9(1) |
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B |
2660.32 |
2619.74(5) |
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C |
2533.87 |
2497.43(5) |
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Calculation of the dipole
moments was made at the B3PW91/6-311+G(df,pd) level of theory. |
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mua |
3.61 |
3.50(5) |
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mub |
1.81 |
1.70(2) |
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muc |
0.18 |
0.19(4) |
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mutot |
4.04 |
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[1] E.Zeisberger and I.Botskor,
J.Mol.Struct. 97,323(1983). |
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gauche-3-Chloropropene |
gauche-3-Bromopropene
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gauche-3-Iodopropene |
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Table of Contents |
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Molecules/Nitrogen |
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g3CNPropene.html |
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Last
Modified 9 Oct 2009 |
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