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.  Ø (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



Øz,a
35.13







Øa,CD









Øz,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



Øz,CD









 










 








 








 

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

 








 








Table of Contents




Molecules/Deuterium




 








 













CH3CH2OH.html






Last Modified 20 Nov 2013