gt-CH2F-CH2-CH2I




 






Iodine


Nuclear Quadrupole Coupling Constants

in gt-1-Fluoro-3-Iodopropane

 







 
Calculation of the 127I nqcc tensor in gt-1-fluoro-3-iodopropane (F is gauche, I is trans) was made here on molecular structures given by MP2/6-311+G(d,p), MP2/6-311+G(2d,p), and MP2/6-311G(3d,3p) optimizations; and on these same structures but with empirically corrected C-C, CF, and CH bond lengths.  These nqcc's are compared with the experimental values in Tables 1 - 3.  Structure parameters are given in Table 4, rotational constants in Table 5.
 
In Tables 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  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's (percent of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B1LYP/6-311G(df,p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
 

 







   






Table 1. 127I nqcc's in gt-1-fluoro-3-iodopropane (MHz).  
 
Calc (1) was made on the MP2/6-311+G(d,p) optimized molecular structure.
Calc (2) was made on this same structure but with empirically corrected C-C, CF, and CH bond lengths.
 


Calc (1)
Calc (2)
  Expt. [1]
   




Xaa - 1644.6 - 1641.9 - 1619.306(53)
Xbb   882.3   880.4   877.61(18)
Xcc   762.3   761.4   741.70(17)
|Xab| *   341.0   343.5   337.669(82)
|Xac| *   654.1   652.2   677.467(36)
|Xbc| *     93.2     93.1     95.946(99)
 
RMS 19.0 (1.76 %) 17.4 (1.61 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx   934.6   932.6   928.27(16)
Xyy   921.9   921.2   916.87(15)
Xzz - 1856.5 - 1853.8 - 1845.133(57)
ETA - 0.0068 - 0.0061 - 0.00618(12)
Øz,a   16.02   16.03   16.6117(13)
Øz,b   97.35   97.41   97.3455(17)
Øz,c   75.84   75.86   75.1848(11)
Øz,CI     0.68     0.74
   
 
* The algebraic sign of the product XabXacXbc is negative.
 
 

   






Table 2. 127I nqcc's in gt-1-fluoro-3-iodopropane (MHz).  
 
Calc (1) was made on the MP2/6-311+G(2d,p) optimized molecular structure.
Calc (2) was made on this same structure but with empirically corrected C-C, CF, and CH bond lengths.
 


Calc (1)
Calc (2)
  Expt. [1]
   




Xaa - 1636.0 - 1634.8 - 1619.306(53)
Xbb   880.4   878.4   877.61(18)
Xcc   755.6   756.4   741.70(17)
|Xab| *   318.7   325.2   337.669(82)
|Xac| *   650.7   647.8   677.467(36)
|Xbc| *     88.2     89.3     95.946(99)
 
RMS 12.6 (1.17 %) 12.3 (1.14 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx   927.7   927.0   928.27(16)
Xyy   914.0   913.8   916.87(15)
Xzz - 1841.8 - 1840.8 - 1845.133(57)
ETA - 0.0074 - 0.0072 - 0.00618(12)
Øz,a   15.85   15.87   16.6117(13)
Øz,b   96.92   97.07   97.3455(17)
Øz,c   75.81   75.87   75.1848(11)
Øz,CI     0.61     0.63
   

   
* The algebraic sign of the product XabXacXbc is negative.
 
 
   






Table 3. 127I nqcc's in gt-1-fluoro-3-iodopropane (MHz).  
 
Calc (1) was made on the MP2/6-311+G(3d,3p) optimized molecular structure.
Calc (2) was made on this same structure but with empirically corrected C-C, CF, and CH bond lengths.
 


Calc (1)
Calc (2)
  Expt. [1]
   




Xaa - 1633.0 - 1632.3 - 1619.306(53)
Xbb   879.6   877.9   877.61(18)
Xcc   753.4   754.5   741.70(17)
|Xab| *   324.0   331.2   337.669(82)
|Xac| *   655.9   653.4   677.467(36)
|Xbc| *     89.9     91.1     95.946(99)
 
RMS 10.4 (0.97 %) 10.5 (0.98 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx   928.0   927.5   928.27(16)
Xyy   915.0   915.4   916.87(15)
Xzz - 1842.9 - 1842.9 - 1845.133(57)
ETA - 0.0070 - 0.0066 - 0.00618(12)
Øz,a   16.01   16.03   16.6117(13)
Øz,b   97.04   97.19   97.3455(17)
Øz,c   75.69   75.75   75.1848(11)
Øz,CI     0.65     0.69
   
 
* The algebraic sign of the product XabXacXbc is negative.
 
 
Table 4.  gt-1-fluoro-3-iodopropane.  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix representation.
 
r (1) = MP2/6-311+G(d,p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
 
Point Group C1   r (1)   r (2)

IC(3) 2.1603 2.1603
C(3)C(2) 1.5219 1.5099
C(2)C(1) 1.5171 1.5144
C(1)F 1.3968 1.3874
IC(3)C(2) 111.90 111.90
C(3)C(2)C(1) 111.18 111.18
C(2)C(1)F 109.65 109.65
C(1)C(2)C(3)I 179.20 179.20
C(3)C(2)C(1)F   61.80   61.80
 
r (1) = MP2/6-311+G(2d,p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
  r (1)   r (2)
IC(3) 2.1400 2.1400
C(3)C(2) 1.5166 1.5099
C(2)C(1) 1.5122 1.5144
C(1)F 1.4002 1.3874
IC(3)C(2) 112.32 112.32
C(3)C(2)C(1) 111.07 111.07
C(2)C(1)F 109.61 109.61
C(1)C(2)C(3)I 179.42 179.42
C(3)C(2)C(1)F   61.99   61.99
 
r (1) = MP2/6-311+G(3d,3p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
  r (1)   r (2)
IC(3) 2.1531 2.1531
C(3)C(2) 1.5174 1.5099
C(2)C(1) 1.5134 1.5144
C(1)F 1.4009 1.3874
IC(3)C(2) 111.85 111.85
C(3)C(2)C(1) 110.86 110.86
C(2)C(1)F 109.60 109.60
C(1)C(2)C(3)I 179.49 179.49
C(3)C(2)C(1)F   61.99   61.99

 







 

Table 5.  gt-1-fluoro-3-iodopropane.  Rotational constants (MHz).  
 
r (1) = MP2/6-311+G(d,p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
  r (1)   r (2)    Expt. [1]

A 12995.0 13126.6 12989.665(11)
B     773.2     777.1   777.26693(84)
C     753.1     757.1   757.52742(85)
   
r (1) = MP2/6-311+G(2d,p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
A 12976.6 13102.9 12989.665(11)
B     781.8     783.6   777.26693(84)
C     761.1     763.1   757.52742(85)
   
r (1) = MP2/6-311+G(3d,3p) opt
r (2) = r (1) with corrected C-C, CF, and CH bond lengths.
A 12960.1 13079.0 12989.665(11)
B     779.2     781.4   777.26693(84)
C     758.7     761.1   757.52742(85)

 
 
[1] G.S.Grubbs II, W.C.Bailey, and S.A.Cooke, Chem.Phys.Lett. 477,37(2009).
 
 
t-CH3CH2CH2I g-CH3CH2CH2I CH3I CH3CH2I
g-CH2ICH2F CH3-O-CH2I CH3CHICH3 (CH3)2CHCH2I
t-CF3CF2CH2I t-CF3CF2CF2I ggt-CH2FCH2CH2I

 








 








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Molecules/Iodine

 








 













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Last Modified 21 May 2009