CH3CH2I





 



















 








Iodine


Nuclear Quadrupole Coupling Constants


in Ethyl Iodide


 








 








 








Calculation of the iodine nqcc's in ethyl iodide was made here on the substitution structure of Inagusa et al. [1].  These are compared with the experimental nqcc's [1,2] in Tables 1-8.  Molecular structure parameters are given in Table 9.

 








In Tables 1 - 8, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  (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 average experimental nqcc).  RSD is the residual standard deviation of calibration of the B1LYP/6-311G(df,p) model for calculation of the nqcc's.

 








 








   







Table 1. Iodine nqcc's in CH3CH2I (MHz).
   










Calc.
Expt. [2]
   







127I Xaa - 1468.9 - 1478.111


Xbb
  562.4
  564.464


Xcc
  906.5
  913.648


|Xab|
  887.2
  896.38

 







RMS
  6.8 (0.69 %)



RSD
15.2 (1.23 %)



 







Xxx
  906.5




Xyy
  895.4




Xzz - 1801.8




ETA - 0.0062




z,a
  20.57




a,CI
  19.70




z,CI
    0.86



 







 








 








   







Table 2. Iodine nqcc's in CH3CH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1468.9 - 1478.06(39)


Xbb
  562.4
  564.56 *


Xcc
  906.5
  913.50(26)


|Xab|
  887.2
  895.75(121)

 







RMS
  6.8 (0.69 %)



RSD
15.2 (1.23 %)



 







Xxx
  906.5
  913.50(26)


Xyy
  895.4
  901.71(81)


Xzz - 1801.8 - 1815.22(85)


ETA - 0.0062 - 0.0065(6)


z,a
  20.57
  20.63


a,CI
  19.70
  19.70


z,CI
    0.86
    0.93

 






   








* Calculated here from the zero trace condition and the experimental Xaa and Xcc = Xyy.  This comment applies also to the following Tables 3 - 6 and 8.

 








 








   







Table 3. Iodine nqcc's in 13CH3CH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1456.1 - 1465.33(27)


Xbb
  549.6
  551.53


Xcc
  906.5
  913.80(20)


|Xab|
  901.6
  911.12(57)

 







RMS
  6.9 (0.70 %)




RSD
15.2 (1.23 %)



 







 








 








   







Table 4. Iodine nqcc's in CH313CH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1481.2 - 1490.85(23)


Xbb
  574.8
  577.14


Xcc
  906.5
  913.71(16)


|Xab|
  872.8
  882.56(89)

 







RMS
  7.1 (0.71 %)




RSD
15.2 (1.23 %)



 







 








 








   







Table 5. Iodine nqcc's in CH3CD2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1516.3 - 1525.13(26)


Xbb
  609.8
  612.88


Xcc
  906.5
  912.25(17)


|Xab|
  829.8
  835.93(70)

 







RMS
  6.3 (0.62 %)



RSD
15.2 (1.23 %)



 







 








 








   







Table 6. Iodine nqcc's in s-CH2DCH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1468.0 - 1476.38(23)


Xbb
  561.6
  562.87


Xcc
  906.5
  913.51(14)


|Xab|
  888.2
  898.44(17)

 







RMS
  6.3 (0.64 %)




RSD
15.2 (1.23 %)



 







 








 








   







Table 7. Iodine nqcc's in a-CH2DCH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1438.3 - 1447.01(27)


Xbb
  532.8
  534.50 *


Xcc
  905.6
  912.51 *


|Xab|
  920.0 **
  930.21(76)


|Xac|
    43.5




|Xbc|
    18.1



 







RMS
  6.5 (0.67 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb -  Xcc = -378.02(20) MHz.

** The algebraic sign of the product XabXacXbc is negative.

 








 








   







Table 8. Iodine nqcc's in CD3CH2I (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1414.0 - 1420.96(23)


Xbb
  507.5
  507.95


Xcc
  906.5
  913.01(13)


|Xab|
  946.4
  956.04(60)

 







RMS
  5.5 (0.58 %)




RSD
15.2 (1.23 %)



 







 








 








 

Table 8.  Ethyl Iodide.  Molecular structure parameters, rs [1] ( and degrees/minutes).  Structure in Z-Matrix format is given here
 

Point Group Symmetry Cs
CI 2.151(1)

CC 1.521(1)
CCI 111o37'
CH 1.086(1)
HCI 104o50'
HCC 112o34'
HCH 109o51'
CHs 1.093 (ass.)
CHa 1.093(1)
CCHs 108o36'
CCHa 110o48'

HsCHa 109o19'

HaCHa 107o56'


 








 








[1] T.Inagusa, M.Fujitake, and M.Hayashi, J.Mol.Spectrosc. 128,456(1988).

[2] D.Boucher, A.Dubrulle, and J.Demaison, J.Mol.Spectrosc. 84,375(1980).

 









J.Gripp and H.Dreizler, Z.Naturforsch. 43a,971(1988).  Xaa = - 1478.058(7), Xbb = 564.413(5), Xcc = 913.644(5), and |Xab| = 896.31(14) MHz.

T.Kasuya and T.Oka, J.Phys.Soc. Japan 15,296(1960).  Xaa = - 1481.9(5), Xbb = 584(10), Xcc = 893(10), and |Xab| = 885(50) MHz.

 








 








CH3CH2Cl CH3CH2Br HCC-CH2I CH3I

 








 








Table of Contents




Molecules/Iodine




 








 













CH3CH2I.html






Last Modified 23 March 2009