




















C_{6}H_{4}(CHO)(OD)












































Hydroxyl Deuterium 



Nuclear
Quadrupole Coupling Constants 



in Salicylaldehyde 

































Calculation was made of the hydroxyl
deuterium nqcc's in salicylaldehyde on the sustitution structure of Dorosh [1].
These are compared with the experimental nqcc's [1] in Table 1. Structure parameters are given here. 












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.
RSD is the residual standard deviation of the B3LYP/631G(df,3p)
model for calculation of the nqcc's, which may be taken as an estimate
of the uncertainty in the calculated nqcc's. 































Table 1. Deuterium nqcc's
in C_{6}H_{4}CHOOD_{ }(kHz). Calculation was made on the r_{s} structure [1]. 













Calc 

Expt [1] 










^{2}H 
X_{aa} 

153.0 

153.5(15) 



X_{bb} 

 28.9 

 30.4(21) 



X_{cc} 
 
124.1 
 
123.2(21) 



X_{ab} 

119.3 













RMS 

1.1 (1.0 %) 





RSD 

1.1 (0.9 %) 













X_{xx} 

 87.9 





X_{yy} 
 
124.1 





X_{zz} 

212.1 





ETA 

0.171 





Ø_{z,a} 

26.34 





Ø_{a,OD} 

29.83 





Ø_{z,OD} 

3.49 


































Structure parameters, r_{s}_{ }are given here in Zmatrix format. 






















[1] O.Dorosh, Doctoral
Dissertation, Institute of Physics, Polish Academy of Sciences, 2008.
Advisor: Z.Kisiel. Available online at http://info.ifpan.edu.pl/ON2/on23.html. 






















Phenol 
Benzoic Acid 
























Table of Contents 





Molecules/Deuterium 






























C6H4_CHO_OH.html 






Last
Modified 10 Nov 2008 









