CH2F-C(=O)Cl

























 








 









Chlorine


Nuclear Quadrupole Coupling Constants


in Fluoroacetyl Chloride


 








 








 








Chlorine nqcc's in fluoroacetyl chloride were first determined by Szalanski and Ford (1974) [1], and subsequently redetermined by Deodhar (2015) [2].


 








Calculation was made here of the nqcc's on a molecular structure given by MP2/aug-cc-pVTZ optimization, with approximate equilibrium, ~re, bond lengths.  These are compared with the experimental nqcc's [2] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.


 


 





In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor. Subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the c-axis.  (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 (percentage of average of absolute experimental nqcc's).  RSD is the residual standard deviation of the calibration of the computional model for calculation of the nqcc's.

 








 








 
   







Table 1.  Chlorine nqcc's in FCH2COCl (MHz).  Calculation was made on the MP2/aug-cc-pVTZ optimized structure, with ~re bond lengths.
   










Calc.
Expt. [2]
   







35Cl Xaa - 46.91 - 47.5(1)


Xbb
23.80
23.57(4)


Xcc
23.11
23.9(1)


|Xab|
33.62



 







RMS
0.58 (1.8 %)




RSD
0.49 (1.1 %)



 







Xxx
37.23




Xyy
23.11




Xzz - 60.34




ETA - 0.234




z,a
21.78




a,CCl
21.42




z,CCl
  0.64



 






37Cl Xaa - 37.32 - 37.3(3)


Xbb
19.10
18.5(2)


Xcc
18.22
18.8(2)


|Xab|
26.12



 







RMS
0.48 (2.0 %)




RSD
0.44 (1.1 %)



 







 








 













Table 2.  Fluoroacetyl Chloride.  Heavy atom structure parameters,  ~re ( and degrees).  Complete structure is given here in Z-matrix format.
 





C-C 1.5064


CF 1.3622


CCl 1.7888


C=O 1.1780


C-CF 110.38


C-CCl 108.87


ClC=O 122.84


 








 












Table 3.  Rotational Constants, FCH2CO35Cl (MHz).
 


Calc. ~re Expt. [2]




  A 8991.93 9025.909(4)

B 2421.29 2403.927(3)
  C 1930.88 1920.6879(9)


 








 









[1] L.B.Szalanski and R.G.Ford, J.Mol.Spectrosc. 53,428(1974).


[2] B.S.Deodhar, R.E.Brenner, J.J.Klaassen, M.J.Tubergen, and J.R.Durig, Spectrochimica Acta A, 148,289(2015).


 








 








CH3COCl HCOCl FCOCl


BrCH2COF BrCH2COCl



 








 








Table of Contents




Molecules/Chlorine




 








 













FCH2COCl.html






Last Modified 14 Feb 2018