CH2=C(H)CH2D

























 






Deuterium


Nuclear Quadrupole Coupling Constants


in Propene-3-d1



 








 








 








Deuterium nqcc's were determined in CH2=C(H)CH2D by Demaison et al. [1], which authors derived also a semi-experimental equilibrium structure (reSE).


 








Calculation of the deuterium nqcc's in S-CH2=C(H)CH2D (D atom in symmetry plane) was made on the reSE equilibrium structure and on an ropt structure given by MP2/aug-cc-pVTZ optimization.  Calculated and experimental deuterium nqcc's are compared in Table 1.  Structure parameters are given in Table 2.

 


 





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.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  (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 efg's/nqcc's

 








 








   









Table 1. D(7) - see figure below for atomic numbering - nqcc's in S-CH2=C(H)CH2D (kHz).  Calculation was made on the rese and ropt structures.
   












Calc /rese
Calc /ropt
Expt. [1]
   









D(7) Xaa
- 90.4

- 90.1

- 95(4)



Xbb
186.9

186.4
192(4)


Xcc
- 96.5

- 96.3

- 97(3)



|Xab|
  - 9.6

  - 9.8




 









RMS
4.0 (3.1 %)
4.3 (3.4 %)




RSD
1.1 (0.9 %)
1.1 (0.9 %)



 









Xxx
- 90.7

- 90.5





Xyy
- 96.5

- 96.3





Xzz
187.2
186.8




ETA
0.0308
0.0309




z,b
1.97
2.03




b,CD
1.87
1.93




z,CD
0.10
0.10




 









 








 













Table 2.  Molecular structure parameters, rese and ropt = MP2/aug-cc-pVTZ optimization ( and degrees).
 



  C
C  1  R1
C  2  R2  1  A2
H  1  R3  2  A3  3  D3
H  1  R4  2  A4  3  D4
H  2  R5  1  A5  4  D5
H  3  R6  2  A6  1  D6
H  3  R7  2  A7  1  D7
H  3  R8  2  A8  1  D8








      rese       ropt







R1=1.33148(26)
R2=1.49530(25)
R3=1.08246(31)
R4=1.08124(26)
R5=1.08497(19)
R6=1.088664(88)
R7=1.09197(16)
R8=1.09197(16)
A2=124.4570(50)
A3=121.154(18)
A4=121.407(32)
A5=118.798(85)
A6=111.025(12)
A7=110.890(21)
A8=110.890(21)
D3=0.
D4=180.
D5=180.
D6=0.
D7=120.627(27)
D8=-120.627(27)
 R1=1.33495642
 R2=1.49523208
 R3=1.08273402
 R4=1.08070611
 R5=1.08514211
 R6=1.08910958
 R7=1.09092517
 R8=1.09092517
 A2=124.46566911
 A3=121.03457388
 A4=121.3592081
 A5=118.68505792
 A6=111.01233991
 A7=110.9197465
 A8=110.9197465
 D3=0.
 D4=180.
 D5=180.
 D6=0.
 D7=120.61324176
 D8=-120.61324176








 








 








[1] J.Demaison, N.C.Craig, R.M.Gurusinghe, M.J.Tubergen, H.D.Rudolph, L.H.Coudert, P.G.Szalay, and A.G.Cszr, J.Phys.Chem. A 121(16),3155(2017).


 








 








CH3D
H2CO HOCl HC(=O)OH

 








 








Table of Contents




Molecules/Deuterium




 








 













CH2CHCH2D.html






Last Modified 5 April 2017