CH3CHClCH3

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Chlorine


Nuclear Quadrupole Coupling Constants


in 2-Chloropropane


 








 








 








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

 








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 b-axis, these are perpendicular to the molecular symmetry plane.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








 
   







Table 1. Chlorine nqcc's in 2-Chloropropane (MHz).  Calculation was made on the rmrho molecular structure of Meyer et al. [1].
   










Calc.
Expt. [1]
   







35Cl Xaa - 61.78 - 61.496(6)


Xbb
34.92
34.708(9)


Xcc
26.86
26.788(9)


|Xac|
25.83



 







RMS
0.21 (0.52 %)




RSD
0.49 (1.1 %)



 







Xxx
33.84
33.79 *


Xyy
34.92
34.708(9)


Xzz - 68.76 - 68.50


ETA
0.016
0.013


z,a
15.12
15.17


a,CCl
14.36
14.36


z,CCl
  0.75
  0.81

   





37Cl Xaa - 48.74 - 48.510(6)


Xbb
27.52
27.349(8)


Xcc
21.22
21.161(8)


|Xac|
20.28



 







RMS
0.17 (0.52 %)




RSD
0.44 (1.1 %)



 







Xxx
26.67
26.63 *


Xyy
27.52
27.349(8)


Xzz - 54.19 - 53.98


ETA
0.016
0.013


z,a
15.05
15.10


a,CCl
14.30
14.30


z,CCl
  0.75
  0.80

 







 








* Calculated here from the experimental diagonal nqcc's and the calculated off-diagonal nqcc.

 








 

Table 2.  Molecular structure parameters, rmrho [1] ( and degrees).
 


CctrCend 1.5176(38)

CctrCl 1.7964(40)

CctrHsec 1.0933(42)
Z-Matrix
CendHalpha 1.0919(71)

CendHbeta 1.0989(57)

CendHgamma 1.0908(41)

CendCctrCend 112.52(35)

CendCctrHsec 105.43(35)

CendCctrCl 109.28(15)

CctrCendHalpha 110.73(55)

CctrCendHbeta 108.71(56)

CctrCendHgamma 109.87(25)

CendCctrCendHalpha 178.98(47)

CendCctrCendHbeta - 61.78(106)

CendCctrCendHgamma   59.04(29)


 








 








[1] M.Meyer, J-U.Grabow, H.Dreizler, and H.D.Rudolph, J.Mol. Spectrosc. 151,217(1992).

 








Also ...

F.L.Tobiason and R.H.Schwendeman, J.Chem.Phys. 40,1014(1964).

 








 








2,2-Dichloropropane 2,2-Chlorofluoropropane 1-Chloropropane

 








 








Table of Contents




Molecules/Chlorine




 








 













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Last Modified 9 July 2004