CH3-CHI-CH3





 



















 








Iodine


Nuclear Quadrupole Coupling Constants


in Isopropyl Iodide


 








 








 








Calculation of the iodine nqcc's in isopropyl iodide (2-Iodopropane) was made here on the substitution structure of Ikeda et al. [1].  These are compared with the experimental nqcc's [1,2] in Tables 1-12.  Molecular structure parameters are given in Table 13.

 








In Tables 1-12, 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. 127I nqcc's in CH3-CHI-CH3 (MHz).
 










Calc.
Expt. [1]
Expt. [2]
 








Xaa - 1631.3 - 1626.36(49) -
1626.155(5)


Xbb
  880.8
  883.81 *
  883.912(3)


Xcc
  750.5
  742.55 *
  742.243(3)


|Xac|
  533.6
  534.73(58)
  534.92(1)











RMS


  5.7 (0.52 %)
  5.9 (0.54 %)

RSD


15.2 (1.23 %)
15.2 (1.23 %)










Xxx
  880.8
  883.81(98)
  883.912(3)


Xyy
  864.6
  857.67(120)
  857.456(6)


Xzz - 1745.4 - 1741.47(75) -
1741.368(7)


ETA - 0.0093
- 0.0150(12)



z,a
  12.07
  12.15
12.1524(3)


a,CI
  11.29
  11.17



z,CI
    0.78
    0.98












   








* Calculated here from Xaa and Xbb - Xcc = 141.25(98) MHz.

 








 








   







Table 2. Iodine nqcc's in 13CH3-CHI-CH3 (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1629.4 - 1623.89(68)


Xbb
  880.2
  882.99 *


Xcc
  749.2
  740.90 *


|Xab|
    40.9 **




|Xac|
  536.4
  541.38(91)


|Xbc|
      8.8



 







RMS
  6.0 (0.55 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from Xaa and Xbb - Xcc = 142.09(140) MHz.

** Algebraic sign of the product XabXacXbc is negative.

 








 








   







Table 3. Iodine nqcc's in CH3-13CHI-CH3 (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1634.3 - 1629.67(57)


Xbb
  880.8
  884.48 *


Xcc
  753.4
  745.19 *


|Xac|
  526.9
  528.30(148)

 







RMS
  5.8 (0.54 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from Xaa and Xbb - Xcc = 139.28(114) MHz.

 








 








   







Table 4. Iodine nqcc's in CH3-CDI-CH3 (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1642.3 - 1637.57(62)


Xbb
  880.8
  883.75 *


Xcc
  761.5
  753.82 *


|Xac|
  508.4
  506.24(55)

 







RMS
  5.4 (0.50 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from Xaa and Xbb - Xcc = 129.93(112) MHz.

 








 








   







Table 5. Iodine nqcc's in CH2D(7)-CHI-CH3 (MHz).  D(7)?  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1631.2 - 1626.36(95)


Xbb
  879.8
  881.80 *


Xcc
  751.4
  744.56 *


|Xab|
    50.7 **




|Xac|
  531.4
  528.75(184)


|Xbc|
    10.6



 







RMS
  5.0 (0.46 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from Xaa and Xbb - Xcc = 137.24(174) MHz.

** Algebraic sign of the product XabXacXbc is negative.

 








 








   







Table 6. Iodine nqcc's in CH2D(9)-CHI-CH3 (MHz).  D(9)?  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1618.2 - 1611.07(105)


Xbb
  879.5
  880.64 *


Xcc
  738.7
  730.43 *


|Xab|
    57.0 **




|Xac|
  559.0
  568.46(132)


|Xbc|
    13.3



 







RMS
  6.3 (0.59 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 150.21(169) MHz.

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

 








 








   







Table 7. Iodine nqcc's in CH2D(11)-CHI-CH3 (MHz).  D(11)?  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1631.4 - 1627.37(89)


Xbb
  879.6
  883.50 *


Xcc
  751.9
  743.87 *


|Xab|
    56.4 **




|Xac|
  530.3
  537.93(162)


|Xbc|
    11.9



 







RMS
  5.7 (0.52 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 139.62(158) MHz.

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

 








 








   







Table 8. Iodine nqcc's in CHD2(9,11)-CHI-CH3 (MHz).  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1617.4 - 1612.90(158)


Xbb
  876.1
  880.73 *


Xcc
  741.3
  732.17 *


|Xab|
  108.5 **




|Xac|
  553.1
  565.33(236)


|Xbc|
    24.5



 







RMS
  6.4 (0.60 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 148.56(281) MHz.

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

 








 








   







Table 9. Iodine nqcc's in CHD2(7,9)-CHI-CH3 (MHz).  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1616.6 - 1612.95(159)


Xbb
  876.5
  878.77 *


Xcc
  740.2
  734.18 *


|Xab|
  104.0 **




|Xac|
  555.6
  561.14(261)


|Xbc|
    23.5



 







RMS
  4.3 (0.40 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb -  Xcc = 144.59(266) MHz.

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

 








 








   







Table 10. Iodine nqcc's in CHD2(7,11)-CHI-CH3 (MHz).  See below for atomic numbering.
   










Calc.
Expt. [1]
   







127I Xaa - 1629.1 - 1625.26(151)


Xbb
  876.5
  879.90 *


Xcc
  752.6
  745.36 *


|Xab|
  104.5 **




|Xac|
  528.3
  544.26(261)


|Xbc|
    21.9



 







RMS
  5.1 (0.47 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 134.54(222) MHz.

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

 








 








   







Table 11. Iodine nqcc's in CD3-CHI-CH3 (MHz). 
   










Calc.
Expt. [1]
   







127I Xaa - 1613.9 - 1609.25(63)


Xbb
  871.4
  874.26 *


Xcc
  742.4
  734.99 *


|Xab|
  153.2 **




|Xac|
  550.1
  560.08(212)


|Xbc|
    34.1



 







RMS
  5.3 (0.50 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 139.27(104) MHz.

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

 








 








   







Table 12. Iodine nqcc's in CD3-CHI-CD3 (MHz).
   










Calc.
Expt. [1]
   







127I Xaa - 1614.3 - 1609.13(85)


Xbb
  880.8
  882.68 *


Xcc
  733.4
  726.45 *


|Xac|
  570.1
  566.29(220)

 







RMS
  5.1 (0.49 %)




RSD
15.2 (1.23 %)



 







 








* Calculated here from the experimental Xaa and Xbb - Xcc = 156.23(139) MHz.

 








 

Table 13.  Isopropyl Iodide.  Selected structure parameters, rs [1] ( and degrees/minutes).
 

Point Group Symmetry Cs
CI 2.167(2)

CC 1.517(5)

CCC 113o25'(45')
CCI 109o44'(17')
CH(3) 1.090(4)
HCI 103o01'(19')
CCH(3) 110o11'(37')




The complete structure is given here
in Z-matrix format.








 








 








[1] C.Ikeda, T.Inagusa, and M.Hayashi, J.Mol.Spectrosc. 135,334(1989).

[2] J.Gripp and H.Dreizler, Z.Naturforsch. 45a,715(1990).


 









P.Groner, Y.S.Li, and J.R.Durig, J.Mol.Spectrosc. 72,20(1978).

 








 








CH3-CHCl-CH3 CH3-CHBr-CH3 HCC-CH2I CH3I

 








 








Table of Contents




Molecules/Iodine




 








 













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Last Modified 9 Dec 2008