CH3OD

























 









Deuterium


Nuclear Quadrupole Coupling Constants


in Methanol


 








 








 








Deuterium nqcc's were measured in CH3OD by Casleton and Kukolich [1].  

 








Calculation of the deuterium nqcc tensor was made on an ropt structure given by MP2/aug-cc-pVTZ(G03) optimization.  These nqcc's are compared with the experimental values 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 model for calculation of the nqcc's. 

 








 








   







Table 1.  Deuterium nqcc's in CH3OD (kHz).  Calculation was made on the ropt structure.
   










Calc.
Expt. [1]
   







2H Xaa
- 52.4




Xbb
220.8




Xcc - 168.4




|Xab|
158.3



 







RMS






RSD
1.1 (0.9 %)



 







Xxx - 124.8




Xyy - 168.4




Xzz
293.3
303(12) *



ETA
0.148




z,a
65.40




a,OD
66.06




z,OD
  0.66



 







 








* Bond axis coupling constant.


 












Table 2.  CH3OH Molecular structure parameters, ropt ( and degrees).
 



CHs 1.0860

CHa 1.0912

CO 1.4243

OH 0.9612

HsCO 106.54

HaCO 111.83

COH 107.98

HsCHa 108.65

HaCHa 109.21


 








 








[1] K.H.Casleton and S.G.Kukolich, Chem.Phys.Lett. 22,331(1973).

 








 








Benzoic Acid HC(=O)OD HOCl CF3COOH

 








 








Table of Contents




Molecules/Deuterium




 








 













CH3OD.html






Last Modified 24 June 2010