




















CH_{3}OD 





































Deuterium 



Nuclear
Quadrupole Coupling Constants 



in
Methanol 

































Deuterium nqcc's were measured in CH_{3}OD
by Casleton and Kukolich [1]. 












Calculation of the deuterium nqcc
tensor
was made on an r_{opt} structure given by MP2/augccpVTZ(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 yaxis is chosen
coincident with the inertia caxis, these are perpendicular to the
plane of the molecule. Ø (degrees) is the angle between
its subscripted parameters. ETA = (X_{xx}  X_{yy})/X_{zz}. 


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 CH_{3}OD_{ }(kHz). Calculation was made
on the r_{opt} structure. 













Calc. 

Expt. [1] 










^{2}H 
X_{aa} 

 52.4 





X_{bb} 

220.8 





X_{cc} 
 
168.4 





X_{ab} 

158.3 













RMS 







RSD 

1.1 (0.9 %) 













X_{xx} 
 
124.8 





X_{yy} 
 
168.4 





X_{zz} 

293.3 

303(12) *




ETA 

0.148 





Ø_{z,a} 

65.40 





Ø_{a,OD} 

66.06 





Ø_{z,OD} 

0.66 
























* Bond axis coupling constant.

















Table 2. CH_{3}OH
Molecular structure parameters, r_{opt} (Å and
degrees). 






CH_{s} 
1.0860 

CH_{a} 
1.0912 

CO 
1.4243 

OH 
0.9612 

H_{s}CO 
106.54 

H_{a}CO 
111.83 

COH 
107.98 

H_{s}CH_{a} 
108.65 

H_{a}CH_{a} 
109.21 























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






















Benzoic Acid 
HC(=O)OD 
HOCl 
CF_{3}COOH 






















Table of Contents 





Molecules/Deuterium 






























CH3OD.html 






Last
Modified 24 June 2010 









