C6Cl2F8






































 








Chlorine


Nuclear Quadrupole Coupling Constants


in1,2-Dichloroperfluorocyclohexene


 








 


 





Chlorine nqcc tensors in 1,2-dichloroperfluorocyclohexene (C6Cl2F8) were calculated here on an ropt molecular structure given by B3LYP/cc-pVTZ optimization, assuming C2 symmetry.  These calculated nqcc's are compared with experimental values of Long et al. [1] in Tables 1 - 3.  Structure parameters in Z-matrix format are given in Table 4, rotational constants in Table 5.

 








In Tables 1 - 3, 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.  ETA = (Xxx - Xyy)/Xzz.  (degrees) is the angle between its subscripted parameters.


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

 








 








   







Table 1.  Chlorine nqcc's in 35-35 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   










Calc
Expt [1]

   







35Cl Xaa - 42.72 -
42.54(1)



Xbb
  9.63

  9.74(3)



Xcc
33.09
32.80(3)



Xab +/-
56.79

50.(1) *



Xac -/+
3.16





Xbc
2.31




 







RMS

0.21 (0.73 %)





RSD
0.49 (1.1 %)



 






  Xxx
45.99




Xyy
33.22




Xzz - 79.21




ETA -
0.161




z,CCl
  0.25




 







 








* Absolute value.


 









 









   







Table 2.  Chlorine nqcc's in 35-37 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   










Calc
Expt [1]

   







35Cl Xaa - 35.57 -
41.87(6)



Xbb
  2.48

  9.16(8)



Xcc
33.09
32.71(6)



Xab +/-
59.56

57.(11) *



Xac -/+
3.03





Xbc
2.52




   







RMS

5.30 (19. %)





RSD
0.49 (1.1 %)



   






37Cl Xaa -
38.99 -
32.61(6)



Xbb
12.91

  6.88(8)



Xcc
26.08
25.73(6)



Xab +/-
41.90
20.(9) *


Xac -/+
2.55





Xbc
1.64




 






  RMS

5.07 (23. %)





RSD

0.44 (1.1 %)




 

















* Absolute value.

 









 









   







Table 3.  Chlorine nqcc's in 37-37 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   










Calc
Expt [1]

   







37Cl Xaa - 33.67 -
33.63(7)



Xbb
  7.58

  7.30(9)



Xcc
26.08
26.33(6)



Xab +/-
44.76





Xac -/+
2.46





Xbc
1.81




 







RMS

0.22 (0.98 %)





RSD
0.49 (1.1 %)




 







 









 








 
 



Table 4.  1,2-Dichloroperfluorocyclohexene.  Molecular structure parameters, ropt ( and degrees).






 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,5,B5,4,A4,3,D3,0
 Cl,3,B6,2,A5,1,D4,0
 Cl,2,B7,1,A6,6,D5,0
 F,1,B8,2,A7,3,D6,0
 F,1,B9,2,A8,3,D7,0
 F,4,B10,3,A9,2,D8,0
 F,4,B11,3,A10,2,D9,0
 F,5,B12,4,A11,3,D10,0
 F,5,B13,4,A12,3,D11,0
 F,6,B14,5,A13,4,D12,0
 F,6,B15,5,A14,4,D13,0










 B1=1.51470488
 B2=1.3364136
 B3=1.51470488
 B4=1.55383013
 B5=1.54035209
 B6=1.72033466
 B7=1.72033466
 B8=1.35661143
 B9=1.35168967
 B10=1.35661143
 B11=1.35168967
 B12=1.34295166
 B13=1.3512382
 B14=1.3512382
 B15=1.34295166
 A1=123.44723094
 A2=123.44723094
 A3=113.16184245
 A4=111.5440059
 A5=122.72932721
 A6=113.79452042
 A7=109.51790167
 A8=110.33052764
 A9=109.51790167
 A10=110.33052764
 A11=109.60079589
 A12=108.52594165
 A13=108.55804566
 A14=109.85327218

 D1=2.34658948
 D2=-15.77414858
 D3=42.27338602
 D4=-179.73191983
 D5=166.13673335
 D6=105.8004466
 D7=-136.33608563
 D8=105.8004466
 D9=-136.33608563
 D10=164.15515238
 D11=-77.27559531
 D12=63.4086004
 D13=-177.85717882









 













Table 5.  1,2-Dichloroperfluorocyclohexene.  Rotational constants (MHz).
 



Species

Calc/ropt   Expt [1]






35,35
A
  539.6
543.5846(6)


B
  476.9
481.2432(1)


C
  315.3
318.3963(1)






35,37
A
  537.0
540.9719(6)


B
  470.9
475.2343(2)


C
  311.9
314.8772(3)






37,37
A
  533.8 540.2234(7)

B
  465.6 464.0948(7)

C
  308.5 311.887(1)







 








 








[1] B.E.Long, E.A.Arsenault, L.Hansen, and S.A.Cooke, Abstract RE11, 69th International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill. 2014.

 








 








1,2-Dichloroperfluorocyclobutene
1,2-Dichloroperfluorocyclopentene

 








 








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Molecules/Chlorine




 








 













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Last Modified 5 Aug 2014