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CH3CDO |
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Deuterium |
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Nuclear
Quadrupole Coupling Constants |
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in Acetaldehyde-1-d1 |
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Calculation was made here of the deuterium
nqcc's in CH3CDO on an approximate equilibrium structure, ~re, derived here by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected C-C and C=O bond lengths. and on rz structure derived by Iijima and Tsuchiya [1]. These calculated nqcc's are compared with the
experimental values [2] in Table 1. Structure parameters are given in Table 2. |
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In Table 1, the subscripts a,b,c refer to
the principal axes of the inertia tensor, the subscripts x,y,z to the principal
axes of the nqcc tensor. The nqcc y-axis is chosen coincident with
the inertia c-axis. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. |
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RMS is the root mean square difference between
calculated and experimental diagonal nqcc's (percentage of the average
of the magnitudes of the experimental nqcc's). RSD is the calibration
residual standard deviation for the B3LYP/6-31G(df,3p) model for calculation of the nqcc's. |
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Table 1. Deuterium nqcc's
in CH3CDO (kHz). Calculation was made on the ~re and rz structures. |
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Calc /~re |
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Calc /rz |
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Expt. [1] |
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Xaa |
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- 81.2 |
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- 77.1
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- 78.3(32) |
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Xbb |
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162.4 |
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154.1
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163.1(22) |
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Xcc |
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- 81.2 |
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- 76.9
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- 84.8(22) |
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|Xab| |
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11.1 |
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10.7
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RMS |
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2.7 (2.5 %) |
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6.9 (6.4 %)
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RSD |
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1.1 (0.9 %) |
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1.1 (0.9 %) |
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Xxx |
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- 81.7 |
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- 77.6
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Xyy |
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- 81.2 |
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- 76.9
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Xzz |
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162.9 |
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154.6
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ETA |
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0.003 |
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0.004
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Øz,a |
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87.39 |
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92.65
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Øa,CD |
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87.10 |
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92.92
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Øz,CD |
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0.28 |
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0.27
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| Table 2. CH3CHO. Selected molecular structure parameters (Å and degrees). The complete tructure is given here in Z-marix format. |
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~re | rz [1] |
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| C(4)C(2) |
1.4969 | 1.512(4)
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| C(2)H(1) |
1.1055 | 1.114(9)
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| C(2)O(3) |
1.2086 | 1.207(4)
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| C(4)C(2)H(1) |
115.52 | 115.3(3)
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| H(1)C(2)O(3) |
120.02 |
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| C(4)C(2)O(3) |
| 124.2(5)
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[1] T.Iijima and M.Kimura, Bull.Chem.Soc.Jpn. 42,2159(1969); J.Mol.Spectrosc. 44,88(1972).
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[2] L.Martinache and A.Bauder, Chem.Phys.Lett.
164,657(1989). |
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H2CO |
HCOOH |
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Table of Contents |
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Molecules/Deuterium |
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CH3CDO.html |
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Last
Modified 18 Dec 2013 |
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