CH2FCl




























 









Chlorine


Nuclear Quadrupole Coupling Constants


in Chlorofluoromethane


 








 








 








Chlorine nqcc's in chlorofluoromethane were determined by Muller [1], by Nandi and Chatterji [2], and by Blanco et al. [3].  An effective molecular structure (ro) was derived by Blanco et al.; a semi-experimental equilibrium structure (reSE) by Vogt et al. [4].


Calculation was made here of the chlorine nqcc's on these ro and reSE structures.  Calculated and experimental [3] nqcc's are compared in Tables 1 and 2.  Structure parameters are given 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.  ETA = (Xxx - Xyy)/Xzz.  (degrees) is the angle between its subscripted parameters. 


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 efg's/nqcc's

 









 








 
 








Table 1. 35Cl nqcc's in CH2FCl (MHz).  Calculation was made on the ro [3] and reSE [4] molecular structures.
 










Calc /ro
Calc /reSE
Expt. [3]
 








Xaa - 53.01 -
52.77
- 52.570(26)

Xbb
13.39
13.55

13.469(20)

Xcc
39.62
39.22

39.059(18)

|Xab|
40.71
39.86

43.7(23)










RMS
0.42 (1.2 %)
0.15 (0.44 %)




RSD
0.49 (1.1 %)
0.49 (1.1 %)












Xxx
32.72
32.24

35.20(186)

Xyy
39.62
39.22
39.059(18)

Xzz - 72.34 -
71.46
- 74.30(187)

ETA
0.095
0.098

0.0519

z,a
25.40
25.12

26(3)

a,CCl
24.8
24.64




z,CCl
  0.6
  0.48














 








 









 








Table 2. 37Cl nqcc's in CH2FCl (MHz).  Calculation was made on the ro [3] and reSE [4] molecular structures.
 










Calc /ro
Calc /reSE
Expt. [3]
 








Xaa - 41.96 -
41.76
- 41.566(32)

Xbb
10.73
10.85

10.774(27)

Xcc
31.22
30.91

30.788(27)

|Xab|
31.94
31.27

38.02(250)










RMS
0.34 (1.2 %)
0.14 (0.50 %)




RSD
0.44 (1.1 %)
0.44 (1.1 %)













 








 


Table 3.  CH2FCl Molecular structure parameters ro [3] and reSE [4] ( and degrees).
 




    ro    reSE

CCl 1.7621(2)1.7641(3)

CF 1.370(1)1.3595(3)

CH 1.09(1)1.0847(2)

ClCF 110.1(5)110.03(1)

ClCH 109.4(30)107.91(2)

HCH 110.4(50)112.52(3)


 








 








[1] N.Muller, J.Am.Chem.Soc. 75,860(1953).

[2] R.N.Nandi and A.Chatterji, Spectrochim.Acta 31A, 603(1975).

[3] S.Blanco, A.Lesarri, J.C.Lpez, J.L.Alonso, and A.Guarnier, J.Mol.Spectrosc. 174,397(1995).

[4] N.Vogt, J.Demaison, and H.D.Rudolph, Mol.Phys. 112,2873(2014).


 








 








CHF2Cl CF3Cl CH3Cl CH2Cl2

CF2Cl2 CHCl3 CFCl3 CH2BrCl

CF2BrCl







 








Calculation of Nuclear Quadrupole Coupling Constants on Approximate Equilibrium Structures of Chlorofluoromethanes.


 









 








Table of Contents




Molecules/Chlorine




 








 













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Last Modified 3 July 2014