CH2DCH2OH






 









Deuterium


Nuclear Quadrupole Coupling Constants


in Ethanol-d1


 








 








 








Deuterium Xaa nqcc's in trans and gauche forms of CH2DCH2OH were determined by Suenram et al. [1].

 









trans



gauche



On MP2/aug-cc-pVTZ



optimized structures,


Etrans < Egauche


by 0.90 kJ/mol.










 








 








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 (limited) experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3.


 


 





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

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.  Deuterium nqcc's in trans CH2DCH2OH (kHz).  Atomic numbering is shown above.

   












Calc D(5)

Expt D(5) [1]

Calc D(4)

Expt D(4) [1]

   










Xaa
  95.6

91.9(1.2)

- 92.1

- 87.5(8.0)


Xbb
    1.2



  24.8




Xcc
- 96.8



  67.3




Xab -
131.5



  14.1




Xac
    0 (symm)



- 12.5




Xbc
    0 (symm)


-
138.8




 









RSD
1.1 (0.9 %)


1.1 (0.9 %)



 









Xxx
- 91.3



- 91.2




Xyy
- 96.8



- 96.5




Xzz
188.1



187.7




ETA
0.0295



0.0281




z,a
35.13








a,CD









z,CD









 










 








 








   










Table 2.  Deuterium nqcc's in gauche CH2DCH2OH (kHz).  Atomic numbering is shown above.

   












Calc D(4)

Expt D(4) [1]

Calc D(6)

Expt D(6) [1]

   










Xaa
- 92.3

- 92.1(1.8)

- 89.2

- 98.0(10.0)


Xbb
  16.0



  38.3




Xcc
  76.3



  50.9




Xab
- 13.2



- 17.2




Xac
- 13.4



  14.8




Xbc
136.7


-
139.5




 









RSD
1.1 (0.9 %)


1.1 (0.9 %)



 









Xxx
- 91.8



- 90.1




Xyy
- 95.6



- 96.1




Xzz
187.4



186.2




ETA
0.0204



0.0320




z,CD









 










 








 








 

Table 3.  CH3CH2OH Structure parameters, MP2/aug-cc-pVTZ ropt ( and degrees).
 



 C
 C,1,B1
 O,2,B2,1,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 H,1,B5,2,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0
 H,3,B8,2,A7,1,D6,0


     trans
     gauche



 B1=1.51040688
 B2=1.42839323
 B3=1.08842477
 B4=1.08937233
 B5=1.08842477
 B6=1.09354095
 B7=1.09354095
 B8=0.96213862
 A1=107.34796806
 A2=110.18977877
 A3=110.38624727
 A4=110.18977877
 A5=110.29114013
 A6=110.29114013
 A7=108.30047784
 D1=59.85201206
 D2=180.
 D3=-59.85201206
 D4=120.3298891
 D5=-120.3298891
 D6=180.
 B1=1.51580537
 B2=1.42671831
 B3=1.08840173
 B4=1.09031655
 B5=1.09083567
 B6=1.09367387
 B7=1.08830094
 B8=0.9627257
 A1=112.43910511
 A2=110.3317845
 A3=110.55552293
 A4=110.76107262
 A5=110.47640893
 A6=110.51457043
 A7=107.74453066
 D1=57.17269577
 D2=177.56917207
 D3=-62.88116869
 D4=123.89801659
 D5=-117.0906164
 D6=61.08407542

 


 








 








[1] R.D.Suenram, F.J.Lovas, C.R.Quade, and C.F.Su, J.Mol.Spectrosc. 188,9(1998).

 








 








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Molecules/Deuterium




 








 













CH3CH2OH.html






Last Modified 20 Nov 2013