CH3CDO

























 









Deuterium


Nuclear Quadrupole Coupling Constants


in Acetaldehyde-1-d1


 








 








 








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.

 








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.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

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.

 








 








 








Table 1.  Deuterium nqcc's in CH3CDO (kHz).  Calculation was made on the ~re and rz structures.
 










Calc /~re
Calc /rz
Expt. [1]
 








Xaa
- 81.2
- 77.1

- 78.3(32)

Xbb
162.4
154.1

163.1(22)

Xcc
- 81.2
- 76.9

- 84.8(22)

|Xab|
  11.1
  10.7













RMS
2.7 (2.5 %)
6.9 (6.4 %)




RSD
1.1 (0.9 %)
1.1 (0.9 %)












Xxx
- 81.7
- 77.6




Xyy
- 81.2
- 76.9




Xzz
162.9
154.6




ETA - 0.003 -
0.004




z,a
87.39
92.65




a,CD
87.10
92.92




z,CD
  0.28
  0.27














 








 








 







 




Table 2.  CH3CHO.  Selected molecular structure parameters ( and degrees).  The complete tructure is given here in Z-marix format.
 



  ~re  rz [1]



C(4)C(2) 1.49691.512(4)
C(2)H(1) 1.10551.114(9)
C(2)O(3) 1.20861.207(4)
C(4)C(2)H(1) 115.52115.3(3)
H(1)C(2)O(3) 120.02
C(4)C(2)O(3)
124.2(5)


 








 








[1] T.Iijima and M.Kimura, Bull.Chem.Soc.Jpn. 42,2159(1969); J.Mol.Spectrosc. 44,88(1972).


[2] L.Martinache and A.Bauder, Chem.Phys.Lett. 164,657(1989).

 








 








H2CO HCOOH



 








 








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Molecules/Deuterium




 








 













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Last Modified 18 Dec 2013