C5Cl2F6




































 








Chlorine

Nuclear Quadrupole Coupling Constants


in1,2-Dichloroperfluorocyclopentene


 








 

 





Chlorine nqcc tensors in 1,2-dichloroperfluorocyclopentene (C5Cl2F6) were calculated here on an ropt molecular structure given by B3LYP/cc-pVTZ optimization, assuming a plane of symmetry perpendicular to the plane of the ring.  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.  Ø (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 C5Cl2F6 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   









Calc
Expt [1]
   






35Cl Xaa - 32.65 -
 32.656(7)


Xbb
- 0.29
- 0.224(7)


Xcc
32.94
32.88(1)


Xab ±
 58.73
57.3(2) *


Xac
- 2.09




Xbc
±1.62



 







RMS
0.05 (0.22 %)




RSD
0.49 (1.1 %)



 






  Xxx
44.45




Xyy
33.00




Xzz - 77.45




ETA -
 0.148




Øz,a
37.32




Øa,CCl
37.44




Øz,CCl
  0.13



 







 








* Absolute value.

 








 








   






Table 2.  Chlorine nqcc's in 35-37 species of C5Cl2F6 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   









Calc
Expt [1]
   






35Cl Xaa - 20.75 -
 21.35(1)


Xbb -
 12.19
 -
 11.52(2)


Xcc
32.94
32.87(2)


Xab ±
 60.77
57.(1) *


Xac
- 1.91




Xbc
±1.81



   






RMS
0.52 (2.4 %)




RSD
0.49 (1.1 %)



   





37Cl Xaa -
 34.62 -
 34.24(1)


Xbb
  8.66
  8.29(1)


Xcc
25.96
25.95(1)


Xab ± 42.86
45.(1) *


Xac
- 1.72




Xbc
±1.08




 





  RMS
0.30 (1.3 %)




RSD
0.44 (1.1 %)




 
















* Absolute value.

 








 








   






Table 3.  Chlorine nqcc's in 37-37 species of C5Cl2F6 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.
   









Calc
Expt [1]
   






37Cl Xaa - 25.74 -
 25.8(1)


Xbb
- 0.22
- 0.15(4)


Xcc
25.96
25.95(4)


Xab ±
 46.29
39.(5) *


Xac
- 1.60




Xbc
±1.24



 







RMS
0.06 (0.33 %)




RSD
0.49 (1.1 %)




 






 








* Absolute value.

 








 







 
 



Table 4.  1,2-Dichloroperfluorocyclopentene.  Molecular structure parameters, ropt (Å 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
 F,1,B5,5,A4,4,D3,0
 F,2,B6,1,A5,5,D4,0
 F,2,B7,1,A6,5,D5,0
 Cl,3,B8,2,A7,1,D6,0
 Cl,4,B9,3,A8,2,D7,0
 F,5,B10,4,A9,3,D8,0
 F,5,B11,4,A10,3,D9,0
 F,1,B12,5,A11,4,D10,0










   B1  1.56419563
   B2  1.50591363
   B3  1.33462451
   B4  1.50591363
   B5  1.34657449
   B6  1.35567790
   B7  1.34817653
   B8  1.70534018
   B9  1.70534018
   B10 1.35567790
   B11 1.34817653
   B12 1.33944412
    A1  103.65675097
   A2  112.24515094
   A3  112.24515094
   A4  109.35309418
   A5  110.40205555
   A6  111.55720770
   A7  120.32600645
   A8  127.39929888
   A9  111.28426925
   A10 112.63468580
   A11 112.30501499

    D1   -11.77935803
   D2     0.00000000
   D3    99.02309862
   D4  -101.27808731
   D5   139.44717718
   D6   170.05531138
   D7  -178.00650803
   D8  -106.88412219
   D9   132.50899420
   D10 -140.03303434








 













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



Species
Calc/ropt   Expt [1]





35,35
 A
   728.9
 735.6041(3)

B
   662.2
 666.7546(1)

C
   428.8
 433.2961(1)





35,37
 A
   723.6
 730.3236(2)

B
   653.3
 657.8984(1)

C
   423.3
 427.7354(1)





37,37
 A
   716.9
 723.598(1)

B
   646.1
 650.553(1)

C
   418.0
 422.3362(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-Dichloroperfluorocyclohexene

 








 








Table of Contents





Molecules/Chlorine




 








 













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Last Modified 4 Aug 2014