C3H3Cl
























 








 









Chlorine


Nuclear Quadrupole Coupling Constants

in 3-Chlorocyclopropene

 








 








 

 





Calculation of the 35Cl nuclear quadrupole coupling constants in 3-chlorocyclopropene was made here on molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimization, each with approximate equilibrium CCl bond length.  These nqcc's are given in Tables 1 and 2.  Structure parameters are given in Table 3, equilibrium rotational constants and dipole moments in Table 4, and quartic centrifugal distortion constants in Table 5.

 








In Tables 1 and 2, 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.  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 nqcc's.

 








 








   







Table 1.  35Cl nqcc's in 3-Chlorocyclopropene (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ ropt structures, each with approximate equilibrium CCl bond length.
   









Calc. (1)
Calc. (2)
Expt.
   







Xaa - 50.17 - 50.06



Xbb
31.60
31.51



Xcc
18.57
18.55



|Xac|
36.25
36.22



 







RSD
0.49 (1.1 %) 0.49 (1.1 %)


 







Xxx
34.16
34.13



Xyy
31.60
31.51



Xzz - 65.76 - 65.65



ETA - 0.0389 - 0.0399



Øa,z
23.26
23.28



Øa,CCl
22.35
22.38



Øz,CCl
  0.91
  0.90



 








 








 








   







Table 2.  37Cl nqcc's in 3-Chlorocyclopropene (MHz).  Calculation was made on the (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ ropt structures, each with approximate equilibrium CCl bond length.
   









Calc. (1)
Calc. (2)
Expt.
   







Xaa - 39.67 - 39.58



Xbb
24.90
24.83



Xcc
14.77
14.75



|Xac|
28.45
28.42



 







RSD
0.44 (1.1 %) 0.44 (1.1 %)


 








 








 







 
 




Table 3.  3-Chlorocyclopropene.  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.
 





r (1) = MP2/6-311+G(3df,3pd) ropt with ~re for CCl.

r (2) = MP2/aug-cc-pVTZ ropt with ~re for CCl.
 




Point Group: Cs

r (1)
r (2)








ClC(1)
1.7921
1.7955
C(1)C(2,3)
1.4732
1.4735
C(2)=C(3)
1.3068
1.3088
C(2,3)C(1)Cl
119.47
119.34
C(2)C(1)C(3)
  52.66
  52.74
C(1)C(2,3)C(3,2)
  63.67
  63.63








 








 



Table 4.  3-Chlorocyclopropene.  Rotational Constants (MHz) and Dipole Moments (D).  35Cl Species.
 




r (1) = MP2/6-311+G(3df,3pd) ropt with ~re for CCl.

r (2) = MP2/aug-cc-pVTZ ropt with ~re for CCl.
 




  Calc. r (1) Calc. r (2)    Expt.






A 21358.9
 21297.2

B   4004.4
   3999.2

C   3793.5
   3789.1

 



|µa|
   2.56
   2.57

|µc|   0.21
   0.21


 








 














Table 5.  3-Chlorocyclopropene.  B3LYP/cc-pVTZ Quartic Centrifugal Distortion Constants (kHz).
 





Delta_J
 1.48
 D_J
1.47

Delta_JK 1.58
 D_JK
1.60

Delta_K 49.0
 D_K
49.0

delta_J 0.0198
 d_1
 -
 0.0198

delta_K 1.54
 d_2
 -
 0.00210









 








 








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3Clcyclopropene.html






Last Modified 2 Jan 2013