ClCH2-C(=O)F

























 








 









Chlorine


Nuclear Quadrupole Coupling Constants


in Chloroacetyl Fluoride


 








 








 








Chlorine nqcc's in chloroacetyl fluoride have been determined by van Eijck and Stolwijk [1].  

 








Calculation was made here of the nqcc's on an approximate equilibrium molecular structure given by MP2/aug-cc-pVTZ optimization with ~re bond lengths.  These are compared with the experimental nqcc's in Tables 1 and 2.  Structure parameters are given in Table 3, rotational constants in Table 4.

 

 





In Tables 1 and 2, 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.  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 (percentage of the average of absolute experimental nqcc's).  RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's.

 








 







 
   






Table 1.  Chlorine nqcc's in 35ClCH2COF (MHz).  Calculation was made on the approximate equilibrium structure.
   









Calc.
Expt. [1]
   






35Cl Xaa - 53.34 - 51(2)


Xbb
13.60
13(1)


Xcc
39.74
38(1)


|Xab|
49.06



 







RMS
1.7 (5.0 %)




RSD
0.49 (1.1 %)



 







Xxx
39.52




Xyy
39.74




Xzz - 79.26




ETA
0.0028




Øz,a
27.85




Øa,CCl






Øz,CCl





 







 







   








   






Table 2.  Chlorine nqcc's in 37ClCH2COF (MHz).  Calculation was made on the approximate equilibrium structure.
   









Calc.
Expt. [1]
   






37Cl Xaa - 42.07 - 38(5)


Xbb
10.75
11(3)


Xcc
31.32
28(3)


|Xab|
38.64



 







RMS
3.0 (12 %)




RSD
0.44 (1.1 %)



 







Xxx
31.14




Xyy
31.32




Xzz - 62.46




ETA
0.0028




Øz,a
27.82




Øa,CCl






Øz,CCl





 







 








 








Table 3.  Chloroacetyl fluoride.  Structure parameters, approximate equilibrium structure in Z-matrix format (Å and degrees).

 








C








C 1 R1






O 2 R2 1 A1




F 2 R3 1 A2 3  D1


H 1 R4 2 A3 3 -D2


H 1 R4 2 A3 3  D2


Cl 1 R5 2 A4 3  D3


 








R1 = 1.5019 A2 = 107.65

R2 = 1.1751 A3 = 108.64

R3 = 1.3544 A4 = 112.13

R4 = 1.0873 D1 = 180.

R5 = 1.7577 D2 = 121.03

A1 = 130.64 D3 = 0.

 








 








 


Table 4.  Rotational Constants, 35ClCH2COF (MHz).
 


Calc. ropt Expt. [1]




  A 10445.6 10410.195(7)

B   2311.5   2296.533(2)
  C   1915.2   1903.842(2)


 








 








[1] B.P.vanEijck and V.M.Stolwijk, J.Mol.Spectrosc. 111,164(1985).

 








 








CH3COCl HCOCl FCOCl FCH2COCl

CH3Br CH3CH2Br BrCH2COCl BrCH2COF

 








 








Table of Contents




Molecules/Chlorine




 








 













ClCH2COF.html






Last Modified 22 Feb 2010