t-CH2Cl-CH2F
























 









Chlorine


Nuclear Quadrupole Coupling Constants

in trans-1-Chloro-2-Fluoroethane

 








 








 








Calculation of the chlorine nqcc's in t-1-chloro-2-fluoroethane was made on a structure given by MP2/aug-cc-pVTZ optimization (ropt) and on this same structure but with empirically corrected CCl, C-C, and CF bond lengths (~ re).  See here.  These are compared with experimental values for 35Cl [1] in Table 1.  Structure parameters are given in Table 3, rotational constants in Table 4.


 








In Tables 1 and 2, 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 y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the molecular symmetry plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

In Table 1, RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average experimental nqcc).  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.


 









 








 
   








Table 1.  35Cl nqcc's in t-CH2Cl-CH2F (MHz).  Calculation was made on the MP/aug-cc-pVTZ(G03) ropt and ~ re structures.
   










Calc. ropt
Calc. ~ re
Expt.  [1]

   








Xaa - 55.64 - 55.41 -
55.327(4) *


Xbb
17.77
17.63
17.754(12) *


Xcc
37.88
37.78
37.573(12) *


|Xab|
40.41
40.44



 







RMS

0.25 (0.69 %)

0.14 (0.39 %)




RSD

0.49 (1.1 %)

0.49 (1.1 %)



 








Xxx
35.66
35.60



Xyy
37.88
37.78



Xzz - 73.53 - 73.38



ETA
0.030
0.030



z,a
23.88
23.96



a,CCl
23.67
23.71



z,CCl
  0.20
  0.24



 








 








* Calculated here from experimental 1.5Xaa = -82.990(6) and 0.25(Xbb - Xcc) = -4.9547(28) MHz [1].


 









 








   








Table 2.  37Cl nqcc's in t-CH2Cl-CH2F (MHz).  Calculation was made on the MP/aug-cc-pVTZ(G03) ropt and ~ re structures.
   










Calc. ropt
Calc. ~ re
Expt.
   








Xaa - 43.94 - 43.76



Xbb
14.09
13.99



Xcc
29.86
29.77



|Xab|
31.77
31.79



 







Xxx
28.10
28.06



Xyy
29.85
29.77



Xzz - 57.95 - 57.83



ETA
0.030
0.030



z,a
23.79
23.88



a,CCl
23.59
23.63



z,CCl
  0.20
  0.24



 








 








 









 

Table 3.  t-CH2Cl-CH2F.  Heavy atom structure parameters ( and degrees).  Complete structures are given here in Z-matrix Gaussian input format.
 



   ropt   ~ re



CCl 1.7815 1.7783
C-C 1.5104 1.5088
CF 1.3915 1.3844
CCCl 108.28 108.28
CCF 108.22 108.22













 








 



Table 4.  t-CH235Cl -CH2F.  Rotational Constants (MHz).
   



      ropt     ~ re    Expt [1]






A 30038.9 30094.4

B   2415.2   2427.0 2406.6803(5)

C   2300.4   2311.4 2291.8172(5)


 








 








[1] A.S.Dikkumbura, E.R.Webster, R.E.Dorris, R.A.Peebles, S.A.Peebles, N.A.Seifert, and B.H.Pate, Abstract MI13, 71st International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill. 2016.


 









 









g-CH2Cl-CH2F CF3-CHCl2 CH3-CH2Cl CH2Cl-CHF2

CF2Cl-CH3 CF2Cl-CHF2 CF2Cl-CH2F CH3-CCl3

CF3Cl CH2Cl-CF3 CF2Cl-CF3 CH3Cl

 








 








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Molecules/Chlorine




 








 













CH2ClCH2F.html






Last Modified 9 Dec 2007