FClO


 



















 









Chlorine


Nuclear Quadrupole Coupling Constants

in Chlorosyl Fluoride

 








 








 








Chlorine nqcc's in and the molecular structure of FClO have been determined by Müller and Cohen [1].  Calculation was made here of the nqcc's on the rz and estimated re structures.  These nqcc's are compared with the experimental values in Tables 1 and 2.  Structure parameters are compared in Table 3.

 








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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percent of the average of the absolute experimental nqcc's).  RSD is the calibration residual standard deviation of the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 







 
   







Table 1.  35Cl nqcc's in FClO (MHz).  Calculation was made on the rz and estimated re structures of reference [1].
   








  Calc / rz   Calc / re   Expt. [1]
   







Xaa
- 83.41
- 83.53
- 82.3790(163)

Xbb
- 32.74
- 32.62
- 33.1587(33)

Xcc
116.15
116.15
115.5377(162)

|Xab|
  21.16
  21.41
  17.43(113)

 







RMS
0.73 (0.94 %) 0.82 (1.06 %)


RSD
0.49 (1.1 %) 0.49 (1.1 %)


 







Xxx
- 91.08
- 91.34
- 87.93(19)

Xyy
- 25.06
- 24.81
- 27.61(19)

Xzz
116.15
116.15
115.5377(162)

ETA
- 0.568
- 0.572



Øz,c
  0
  0
  0

Øx,FCl
  7.6
  7.6
  9.4

Øy,OCl
28.2
28.1
29.9

 








 








 








   







Table 2.  37Cl nqcc's in FClO (MHz).  Calculation was made on the rz and estimated re structures of reference [1].
   








  Calc / rz   Calc / re   Expt. [1]
   







Xaa
- 65.83
- 65.93
- 65.002(52)

Xbb
- 25.71
- 25.61
- 26.024(44)

Xcc
  91.54
  91.54
  91.026(32)

|Xab|
  16.56
  16.76
  13.63(88)

 







RMS
0.59 (0.97 %) 0.66 (1.08 %)


RSD
0.44 (1.1 %) 0.44 (1.1 %)


 








 








 












Table 3.  FClO Structure parameters, rz and estimated re (Å and degrees).   
  




   rz [1]  re [1]




FCl 1.6926(43) 1.6865
ClO 1.4878(46) 1.4843
FClO 110.56(8) 110.56






 








 








[1] H.S.P.Müller and E.A.Cohen, J.Chem.Phys. 116,2407(2002).

 








 








ClF3 ClO2 ClClO2 FClO2

 








  








Table of Contents




Molecules/Chlorine




 








 













FClO.html






Last Modified 25 Feb 2008