CH3F






 









Deuterium


Nuclear Quadrupole Coupling Constants


in Methyl Fluoride


 








 


 




Calculation of the deuterium nqcc's in methyl fluoride was made on the equilibrium structure of Law et al. [1].  The results are given in Table 1.  Structure parameters and atomic coordinates are given in Tables 2 and 3, respectively.
 
 
Coordinate Systems
The subscripts u,v,w refer to the coordinate axes defined in Table 3.  The u-axis is along the threefold symmetry axis.  The nqcc's given below with these subscripts are those for the H atom in the uv-plane.
The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
 

 








   







Table 1.  Deuterium nqcc's in CD3F (kHz).  Calculation was made on the equilibrium structure [1].
 




Calc.
Expt.

 



2H Xuu - 55.9
Xvv 154.8
  Xww - 98.9
Xuv - 81.6
 
Xxx - 83.8
Xyy - 98.9
Xzz 182.7
ETA 0.082
Øz,u 71.12
Øu,CD 71.27
Øz,CD   0.15
 


 







 
   
Table 3. Structure parameters, re [1] and rs [2] (Å and degrees).
 
  re [1]  rs [2]
CH 1.088(2) 1.100
CF 1.382 1.383
FCH 108.73
HCH 110o37'
 
Table 4. Atomic coordinates, re [1]
(More figures are shown than are significant.)
 
  u (Å)   v (Å)   w (Å)
 
H - 0.982139 1.030382 0.0
H - 0.982139 - 0.515191 ± 0.892337
C - 0.632772 0.0 0.0
F 0.749228 0.0 0.0
 
 

[1] M.M.Law, J.L.Duncan, and I.M.Mills, J.Mol.Struct. 260,323(1992).
[2] W.W.Clark and F.C.DeLucia, J.Mol.Struct. 32,29(1976).
 
 

CH2Cl2 CHCl3 CH3Br CH2Br2
CH3Cl CH2F2 CHF3 CH3D
CH3CN CH2(CN)2

 








 








Table of Contents



Molecules/Deuterium

Summary/Methyls  Deuterium nqcc's in the substituted methanes.

 








 













CH3F.html






Last Modified 29 May 2003