




















HFC=O 

































Deuterium 



Nuclear
Quadrupole Coupling Constants 



in Formyl Fluoride 

































The deuterium nqcc tensor in formyl formyl fluoride
was calculated on the substitution structure of Miller and Curl [1], and on an approximate equilibrium structure, ~r_{e}, given by MP2/augccpVTZ(G03) optimization with empirically corrected CF and C=O bond lengths.
These are compared with the experimental nqcc's [2] in Table 1. Structure parameters are shown in Table 2. 












In Table 1, subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc yaxis is chosen coincident with the
inertia caxis, which is perpendicular to the molecular symmetry plane.
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 B3LYP/631G(df,3p) model
for calculation of the deuterium nqcc's. 
































Table 1. ^{2}H
nqcc's in HFC=O (kHz). Calculation was made on the r_{s} and ~r_{e} molecular structures. 













Calc / r_{s}


Calc / ~r_{e} 

Expt. [2] 











X_{aa} 

 81.5 

 83.4 




X_{bb} 

167.2 

171.7 




X_{cc} 

 85.7 

 88.2 




X_{ab} 

22.9 

26.3 













RMS 








RSD 

1.1 (0.86 %) 

1.1 (0.86 %) 













X_{xx} 

 83.6 

 86.1 




X_{yy} 

 85.7 

 88.2 




X_{zz} 

169.3 

174.4 

205.2(40)



ETA 

0.0123 

0.0123 

0 (assumed)



Ø_{z,a} 

84.8 

84.18 




Ø_{a,CH} 

84.9 

84.14 




Ø_{z,CH} 

0.1 

0.03 







































Table 2. Formyl Fluoride molecular structure parameters r_{s
}[1] and ~r_{e} (Å and degrees). 






r_{s} 
~r_{e} 





CH 
1.095(10) 
1.0902 

C=O 
1.181(5) 
1.1761 

CF 
1.338(5) 
1.3409 

OCH 
127.3(30) 
128.12 

OCF 
122.8(5) 
122.83 























[1] R.F.Miller and R.F.Curl, J.Chem.Phys. 34,1847(1961). 


[2] S.G.Kukolich, J.Chem.Phys. 55,610(1971). 






















H_{2}C=O 
HClC=O 
FClC=O 























Table of Contents 





Molecules/Deuterium 






























HFCO.html 






Last
Modified 21 Feb 2009 









