CH2ICl




































 









Chlorine and Iodine


Nuclear Quadrupole Coupling Constants


in Chloroiodomethane


 








 


 





Iodine and chlorine nqcc tensors were determined in chloroiodomethane by Ohkoshi and Niide [1]; an ro structure was determined by Ohkoshi, Niide, and Takano [2].  This molecule was revisited by Bailleux et al. [3], which investigators redetermined the nqcc tensors and derived an ro structure.

 








Calculation of the nqcc's made here on the ro structure structure of Ref. [2] are compared with the experimental nqcc's of Ref. [1] in Tables 1 and 2.  Calculation of the nqcc's made here on the ro structure structure of Ref. [3] are compared with the experimental nqcc's of Ref. [3] in Tables 3 and 4.  Structure parameters are compared in Table 5.

 








In Tables 1 - 4, 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 c-axis, these are perpendicular to the molecular symmetry plane.  (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 (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the models for calculation of the nqcc's:  For iodine, B1LYP/6-311G(df,p); and for chlorine, B1LYP/TZV(3df,2p).  Ahlrichs' TZV basis for iodine is available here.

 








  








   







Table 1.  Chlorine nqcc's in CH2ICl (MHz).  Calc. = B1LYP/TZV(3df,2p).  Calculation was made on the ro structure of Ref. [2]; these are compared with the experimental nqcc tensors of Ref. [1].

 









Calc.
Expt. [1]
   







35Cl Xaa - 31.62 - 31.1(11)


Xbb
- 8.79
- 9.0(6)


Xcc
40.42
40.1(12)


|Xab|
55.97
53.6(42)

 







RMS
0.4 (1.4 %)




RSD
0.49 (1.1 %)



 







Xxx
36.92
34.6(22)


Xyy
40.42
40.1(12)


Xzz - 77.33 - 74.7(19)


ETA
0.0452
0.0736


z,a
39.24




a,CCl
40.49




z,CCl
  1.25



 






37Cl Xaa - 25.25 - 21.1(17)


Xbb
- 6.60
- 8.5(9)


Xcc
31.85
29.6(19)


|Xab|
44.04
34.6(14)


 






RMS
2.9 (15. %)




RSD
0.44 (1.1 %)




 





   








 








   







Table 2.  127I nqcc's in CH2ICl (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure of Ref. [2]; these are compared with the experimental nqcc tensors of Ref. [1].

 









Calc.
Expt. [1]
   







127I in
Xaa - 1429.6 - 1421.9(19)

35Cl species
Xbb
  387.3
  392.6(10)


Xcc
1042.3
1029.3(21)


|Xab|
1196.3
1174.9(17)

 







RMS
  9.3 (0.98 %)




RSD
15.2 (1.23 %)



 







Xxx
  980.9
  969.7(35)


Xyy
1042.3
1029.3(21)


Xzz - 2023.3 - 1999.0(29)


ETA
0.0303
0.0298


z,a
26.39




a,CI
26.71




z,CI
  0.31



 






127I in Xaa -
1420.6 -
1418.4(25)

37Cl species Xbb
  378.2
  386.5(27)


Xcc
1042.3
1031.9(36)


|Xab|
1203.1
1181.8(17)


 







RMS

  7.8 (0.82 %)




RSD

15.2 (1.23 %)



 








 








 








   







Table 3.  Chlorine nqcc's in CH2ICl (MHz).  Calc. = B1LYP/TZV(3df,2p).  Calculation was made on the ro structure of Ref. [3]; these are compared with the experimental nqcc tensors of Ref. [3].

 









Calc.
Expt. [3]
   







35Cl Xaa - 30.48 - 30.9451(31)


Xbb -
10.12

- 9.1413(37)



Xcc
40.61
40.0881(49)


|Xab|
56.54
55.600(51)

 







RMS
0.69 (2.6 %)




RSD
0.49 (1.1 %)



 







Xxx
37.14
36.614(52)


Xyy
40.61
40.0881(49)


Xzz - 77.75 - 76.703(52)


ETA
0.0446
0.0457


z,a
39.90




a,CCl
40.68




z,CCl
  0.79




 






37Cl Xaa - 24.36 - 24.7129(45)


Xbb
- 7.64

- 6.8719(53)



Xcc
32.00
31.5849(69)


|Xab|
44.50
43.659(80)


 






RMS
0.55 (2.6 %)




RSD
0.44 (1.1 %)




 






 








 









   







Table 4.  127I nqcc's in CH2ICl (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the ro structure of Ref. [3]; these are compared with the experimental nqcc tensors of Ref. [3].

 









Calc.
Expt. [3]
   







127I in
Xaa - 1447.3 - 1421.6753(25)

35Cl species
Xbb
  411.7

  392.3607(25)


Xcc
1035.6
1029.3147(35)


|Xab|
1166.7
1177.095(24)

 







RMS
18.9 (1.99 %)




RSD
15.2 (1.23 %)



 







Xxx
  973.9
  971.356(25)


Xyy
1035.6
1029.3147(35)


Xzz - 2009.5 - 2000.670(25)


ETA
0.0307
0.0290


z,a
25.73




a,CI
26.29




z,CI
  0.56



 






127I in Xaa -
1438.5 -
1412.7259(29)

37Cl species Xbb
  402.9

  383.4379(36)


Xcc
1035.6
1029.2879(49)


|Xab|
1173.6

1183.898(33)


 







RMS

19.0 (2.02 %)




RSD

15.2 (1.23 %)



 








 













Table 5.  CH2ICl.  Molecular structure parameters, ro [2,3].  These structures are given here in Z-matrix format.






 ro [2] ro [3]





CI 2.137 2.1485
CCl 1.774 1.7541
CH 1.062 1.0832
ICCl 112o48'113.03o
ClCH 108o40'112.16o
HCH 111o00107.93o






 








 








[1] I.Ohkoshi and Y.Niide, J.Mol.Spectrosc. 126,282(1987).


[2] I.Ohkoshi, Y.Niide, and M.Takano, J.Mol.Spectrosc. 124,118(1987).

[3] S.Bailleux, H.Ozeki, S.Sakai, T.Okabayashi, P.Kania, and D.Duflot, J.Mol.Spectrosc. 270,51(2011).


 








 








CH3I CHFICl CH3CH2I HCC-CH2I

 








 








Table of Contents




Molecules/Chlorine





Molecules/Iodine




 








 













CH2ICl.html






Last Modified 12 Sept 2011