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CH2=CH(SeD)
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Deuterium |
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Nuclear
Quadrupole Coupling Constants |
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in
Etheneselenol |
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Deuterium nqcc's in both syn and
gauche forms of CH2=CH(SeD) were determined by Petitprez et
al. [1]. |
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syn |
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gauche |
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Calculations of the deuterium nqcc
tensors were made here on ropt molecular structures
given by MP2/aug-cc-pVTZ optimization. These are compared with
the experimental nqcc's in Tables 1 and 2. Structure parameters
are given in Table 3, rotational constants in Table 4. |
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In Tables 1 and 2, 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. 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 model for
calculation of the nqcc's. |
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Table 1. Deuterium nqcc's
in syn CH2=CH(80SeD) (kHz). |
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Calc. |
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Expt. [1] |
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2H |
Xaa |
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- 45.6 |
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- 46.2(34) |
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Xbb |
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119.2 |
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107.6(87) * |
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Xcc |
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- 73.5 |
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- 61.4(87) * |
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|Xab| |
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32.3 |
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RMS |
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9.7 (13 %) |
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RSD |
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1.1 (0.9 %) |
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Xxx |
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- 51.8 |
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Xyy |
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- 73.5 |
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Xzz |
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125.3 |
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ETA |
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0.174 |
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Øz,a |
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100.71 |
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Øa,SeD |
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101.24 |
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Øz,SeD |
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0.53 |
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* Calculated here from Xaa and
Xbb - Xcc = 169(8) kHz [1].
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Table 2. Deuterium nqcc's
in gauche CH2=CH(80SeD) (kHz). |
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Calc. |
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Expt. [1] |
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2H |
Xaa |
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- 27.4 |
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- 26.2(41) |
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Xbb |
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74.4 |
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80.1(99) * |
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Xcc |
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- 47.0 |
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- 53.9(99) * |
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|Xab| |
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55.8 ** |
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|Xac| |
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28.6 |
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|Xbc| |
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63.4 |
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RMS |
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5.2 (9.8 %) |
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RSD |
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1.1 (0.9 %) |
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Xxx |
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- 52.1 |
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Xyy |
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- 74.8 |
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Xzz |
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126.9 |
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ETA |
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0.179 |
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Øz,SeD |
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0.59 |
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* Calculated here from Xaa and
Xbb - Xcc = 134(9) kHz [1]. |
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** The algebraic sign of the product XabXacXbc
is positive. |
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| Table 3. CH2=CH(SeD)
Selected structure parameters, ropt (Å and
degrees). Complete strcutres are given
here in Z-matrix format. |
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| syn conformer |
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ropt |
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CC |
1.3352 |
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CSe |
1.8852 |
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SeH |
1.4531 |
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CCSe |
126.98 |
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CSeH |
94.61 |
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CCSeH |
0. |
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CC |
1.3347 |
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CSe |
1.8920 |
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SeH |
1.4519 |
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CCSe |
122.23 |
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CSeH |
94.78 |
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CCSeH |
151.37 |
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| Table 4. CH2=CH(80SeD)
Rotional Constants (MHz). |
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syn |
ropt |
Expt [1] |
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A |
39 636.2 |
39 518 (26) |
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B |
4 002.0 |
3 966.8995 (13) |
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3 635.0 |
3 601.4652 (13) |
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gauche |
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A |
39 401.0 |
39 895 (32) |
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B |
4 027.6 |
4 001.8956 (13) |
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C |
3 696.3 |
3 649.0318 (14) |
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[1] D.Petitprez, J.Demaison,
G.Wlodarczak, E.H.Riague, and J.-C.Guillemin, J.Phys.Chem. A
108,47(2004). |
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Table of Contents |
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Molecules/Deuterium |
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CH2CHSeD.html |
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Last
Modified 14 Aug 2009 |
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