CHF2-CF2Cl




 









Chlorine


Nuclear Quadrupole Coupling Constants

in 1-Chloro-1,1,2,2-Tetrafluoroethane


 







 
 
Calculations of the chlorine nqcc tensors in trans and gauche conformers of 1-chloro-1,1,2,2-tetrafluoroethane shown below were made on molecular structures given by MP2/aug-cc-pVTZ optimization (ropt), and on same but with ~re CCl, C-C, and CF bond lengths.  (See also Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures: Ethanes.)  Relative energies shown below are energies calculated at the B1LYP/TZV(3df,2p) level of theory.
 




 
trans  E = 0 gauche  E = 1.36 kJ/mole
 
Calculated nqcc tensors are given in Tables 1 - 4.  Structure parameters are given in Table 5.  Rotational constants and dipole moments (given by B1LYP/TZV(3df,2p) calculation) are given in Tables 6 and 7.
 
In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
 
 
   







Table 1.  35Cl nqcc's in trans conformer of CHF2-CF2Cl (MHz).  
   








ropt

~re
Expt.
   






Xaa 16.12 15.58
Xbb - 54.58 - 53.84
Xcc 38.46 38.26
|Xab| 45.04 45.05
 
RSD 0.49 (1.1 %) 0.49 (1.1 %)
 
Xxx 38.03 37.74
Xyy 38.46 38.26
Xzz - 76.49 - 76.00
ETA 0.006 0.007
Øz,a 64.06 63.80
Øa,CCl 65.30 65.12
Øz,CCl   1.23   1.32
 

 
 
   







Table 2.  37Cl nqcc's in trans conformer of CHF2-CF2Cl (MHz).  
   








  ropt

  ~re
Expt.
   






Xaa 10.22   9.80
Xbb - 40.53 - 39.95
Xcc 30.31 30.15
|Xab| 37.32 37.29
 
RSD 0.44 (1.1 %) 0.44 (1.1 %)
 
 
 
   







Table 3.  35Cl nqcc's in gauche conformer of CHF2-CF2Cl (MHz).  
   








  ropt

  ~re
Expt.
   






Xaa - 40.60 - 40.42
Xbb   6.39   6.40
Xcc 34.20 34.02
Xab 49.63 49.28
Xac 14.57 14.40
Xbc - 9.94 - 9.84
 
RSD 0.49 (1.1 %) 0.49 (1.1 %)
 
Xxx 36.72 36.48
Xyy 38.14 37.90
Xzz - 74.86 - 74.38
ETA 0.019 0.019
Øz,CCl  0.90   0.96
 
 
 
   







Table 4.  37Cl nqcc's in gauche conformer of CHF2-CF2Cl (MHz).  
   








  ropt

  ~re
Expt.
   






Xaa - 33.43 - 33.28
Xbb   6.32   6.32
Xcc 27.10 26.96
Xab 38.52 38.25
Xac 11.23 11.11
Xbc - 7.41 - 7.33
 
RSD 0.44 (1.1 %) 0.44 (1.1 %)
 
 
 
Table 3.  CHF2-CF2Cl.  Selected structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.
 
CS trans   ropt    ~re

 
C(2)Cl 1.7495 1.7464
C(2)F(4,5) 1.3430 1.3368
C(2)C(3) 1.5327 1.5302
C(3)F(6,7) 1.3469 1.3407
C(3)C(2)Cl 112.32 112.32
C(3)C(2)F(4,5) 108.23 108.23
FC(2)F 107.87 107.87
F(4,5)C(2)Cl
110.03 110.03
 
 
C1 gauche   ropt    ~re

C(2)Cl 1.7584 1.7551
C(2)F(4) 1.3421 1.3360
C(2)F(5) 1.3357 1.3297
C(3)C(2)Cl 110.13 110.13
C(3)C(2)F(4) 108.46 108.46
C(3)C(2)F(5) 110.38 110.38
FC(2)F 108.33 108.33
F(4)C(2)Cl 109.48 109.48
F(5)C(2)Cl 110.02 110.02

 
 
Table 4.  trans CHF2-CF235Cl.  Rotational Constants (MHz) and Dipole Moments (D).
  ropt    ~re Expt.
A 2607.50 2626.53
B 1870.13 1881.60
C 1784.64 1793.45
 
|mua| 0.46 0.46
|mub| 0.90 0.90
|muc| 0.00 0.00
mutot 1.01 1.02
 
 
Table 5.  gauche CHF2-CF235Cl.  Equilibrium Rotational Constants (MHz) and Dipole Moments (D).
  ropt    ~re Expt.
A 3042.10 3065.09
B 1850.64 1860.58
C 1495.80 1504.27
 
|mua| 0.46 0.44
|mub| 0.52 0.51
|muc| 1.49 1.46
mutot 1.64 1.61

 







 
 
CHF2-CHFCl CH2F-CF2Cl CHF2-CH2Cl CF3-CF2Cl
Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures: Ethanes
 

 








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Last Modified 22 Dec 2009