CF3-CF2-CF2I




 









Iodine


Nuclear Quadrupole Coupling Constants

in trans-1-Iodoperfluoropropane

 








 

 




The 127I nqcc tensor in t-1-iodoperfluoropropane has been determined by Dewberry et al. [1].
 
Calculation of the 127I nqcc tensor in 1-Iodoperfluoropropane was made here on molecular structures given by MP2/6-311+G(d,p), MP2/6-311+G(2d,p), MP2/6-311+G(3d,3p), and MP2/6-311G(3df,3pd) optimizations; and on these same structures but with empirically corrected C-C and CF bond lengths.  These calculated nqcc's are given in Tables 1 - 4.  Structure parameters are given in Table 5, rotational constants in Table 6.
 
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.  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 average of absolute 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 t-1-Iodoperfluoropropane (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 and CF bond lengths.
 


Calc (1)
Calc (2)
Expt [1]
   




Xaa - 1800.6 - 1793.1 - 1798.4013(58)
Xbb   719.7   719.6   716.0883(62)
Xcc 1080.9 1073.5 1082.313(11)
|Xab|   990.1   976.3   991.7058(35)
 
RMS   2.6 (0.21 %)   6.3 (0.52 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx 1062.1 1054.4 1060.1382(60)
Xyy 1080.9 1073.5 1082.3130(11)
Xzz - 2143.0 - 2127.9 - 2142.4512(49)
ETA 0.0088 0.0090 0.01035(7)
Øz,a 19.08 18.92 19.133
Øa,CI 21.26 20.18
Øz,CI   2.18   2.26
   
 
 

   






Table 2. 127I nqcc's in t-1-Iodoperfluoropropane (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 and CF bond lengths.
 


Calc (1)
Calc (2)
Expt.
   




Xaa - 1782.8 - 1771.0 - 1798.4013(58)
Xbb   711.2   708.1   716.0883(62)
Xcc 1071.6 1063.0 1082.313(11)
|Xab|   981.9   968.6   991.7058(43)
 
RMS 11.3 (0.94 %) 19.9 (1.66 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx 1051.3 1041.6 1060.1382(60)
Xyy 1071.6 1063.0 1082.3130(11)
Xzz - 2122.9 - 2104.6 - 2142.4512(49)
ETA 0.0095 0.0102 0.01035(7)
Øz,a 19.11 19.00 19.133
Øa,CI 21.28 21.28
Øz,CI   2.18   2.28
   

   
 
   






Table 3. 127I nqcc's in t-1-Iodoperfluoropropane (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 and CF bond lengths.
 


Calc (1)
Calc (2)
Expt [1]
   




Xaa - 1787.3 - 1777.1 - 1798.4013(58)
Xbb   711.8   710.2   716.0883(62)
Xcc 1075.4 1066.9 1082.313(11)
|Xab|   991.0   976.6   991.7058(43)
 
RMS   7.9 (0.66 %) 15.5 (1.30 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx 1057.1 1047.8 1060.1382(60)
Xyy 1075.4 1066.9 1082.3130(11)
Xzz - 2132.5 - 2114.8 - 2142.4512(49)
ETA 0.0086 0.0090 0.01035(7)
Øz,a 19.21 19.07 19.133
Øa,CI 21.35 21.30
Øz,CI   2.14   2.23
   
 
 
   






Table 4. 127I nqcc's in t-1-Iodoperfluoropropane (MHz).  
 
Calc (1) was made on the MP2/6-311G(3df,3pd) optimized molecular structure.
Calc (2) was made on this same structure but with empirically corrected C-C and CF bond lengths.
 


Calc (1)
Calc (2)
Expt.
   




Xaa - 1752.2 - 1754.2 - 1798.4013(58)
Xbb   693.7   695.4   716.0883(62)
Xcc 1058.4 1058.8 1082.313(11)
|Xab|   984.3   983.4   991.7058(43)
 
RMS 32.7 (2.73 %) 31.2 (2.61 %)
RSD 15.2 (1.23 %) 15.2 (1.23 %)
 
Xxx 1040.6 1041.4 1060.1382(60)
Xyy 1058.4 1058.8 1082.3130(11)
Xzz - 2099.0 - 2100.2 - 2142.4512(49)
ETA 0.0085 0.0083 0.01035(7)
Øz,a 19.41 19.38 19.133
Øa,CI 21.52 21.48
Øz,CI   2.11   2.10
   
 
 
Table 5.  t-1-Iodoperfluoropropane.  Selected 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 and CF bond lengths.
Point Group CS   r (1)   r (2)

IC(3) 2.1647 2.1647
C(3)C(2) 1.5473 1.5382
C(2)C(1) 1.5498 1.5406
C(1)F(6) 1.3323 1.3254
IC(3)C(2) 111.27 111.27
C(3)C(2)C(1) 115.33 115.33
C(2)C(1)F(6) 108.46 108.46
 
r (1) = MP2/6-311+G(2d,p) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2)
IC(3) 2.1374 2.1374
C(3)C(2) 1.5395 1.5382
C(2)C(1) 1.5437 1.5406
C(1)F(6) 1.3327 1.3254
IC(3)C(2) 111.48 111.48
C(3)C(2)C(1) 115.43 115.43
C(2)C(1)F(6) 108.36 108.36
 
r (1) = MP2/6-311+G(3d,3p) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2)
IC(3) 2.1539 2.1539
C(3)C(2) 1.5437 1.5382
C(2)C(1) 1.5470 1.5406
C(1)F(6) 1.3332 1.3254
IC(3)C(2) 111.03 111.03
C(3)C(2)C(1) 115.09 115.09
C(2)C(1)F(6) 108.38 108.38
 
r (1) = MP2/6-311G(3df,3pd) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2)
IC(3) 2.1414 2.1414
C(3)C(2) 1.5431 1.5382
C(2)C(1) 1.5462 1.5406
C(1)F(6) 1.3254 1.3254
IC(3)C(2) 110.58 110.58
C(3)C(2)C(1) 114.72 114.72
C(2)C(1)F(6) 108.33 108.33

 







 

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

A 1567.7 1584.2 1572.127966(99)
B   396.0   398.9   398.458568(34)
C   380.6   383.3   382.831125(34)
   
r (1) = MP2/6-311+G(2d,p) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2) Expt [1]
A 1572.7 1587.7 1572.127966(99)
B   401.0   402.3   398.458568(34)
C   385.8   387.0   382.831125(34)
   
r (1) = MP2/6-311+G(3d,3p) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2) Expt [1]
A 1566.6 1583.3 1572.127966(99)
B   399.1   401.2   398.458568(34)
C   383.7   385.7   382.831125(34)
 
r (1) = MP2/6-311G(3df,3pd) opt
r (2) = r (1) with corrected C-C and CF bond lengths.
  r (1)   r (2) Expt [1]
A 1579.5 1581.3 1572.127966(99)
B   403.4   404.6   398.458568(34)
C   387.6   388.8   382.831125(34)

 
 
[1] C.T.Dewberry, G.S.Grubbs II, and S.A.Cooke, Abstract, 64th Ohio State University Symposium on Molecular Spectroscopy, June 22-26, 2009; J.Mol.Spectrosc. 257,66(2009).
 
 
t-CH3CH2CH2I g-CH3CH2CH2I CH3I CH3CH2I
g-CH2ICH2F CH3-O-CH2I CH3CHICH3 (CH3)2CHCH2I
t-CF3CH2CH2I t-CF3CF2CH2I

 








 








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Last Modified 25 June 2009