nC4F9I










 


 


 









Iodine


Nuclear Quadrupole Coupling Constants

in transoidal 1-Iodononafluorobutane

 








 








Calculation of the 127I nqcc tensor in transoidal 1-Iodononafluorobutane was made here on a molecular structures given by MP2/6-311+G(d) optimization.  These nqcc's are compared with experimental values [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.

 








In Tables 1, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  Øz,CI (degrees) is the angle between the z-principal of the nqcc tensor and the CI bond axis.  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 transoidal 1-Iodononafluorobutane (MHz).  Calculation was made on MP2/6-311+G(d) optimized molecular structure.

 









Calc
  Expt [1]
   






127I Xaa - 1497.7 - 1484.247(73)


Xbb
  422.1
  407.64(22)


Xcc
1075.5
1076.60(22)


Xab -
 1276.9 -
 1284.0(31)


Xac
- 152.0
- 155(27)


Xbc
  - 61.1
  - 60.5(16)

 







RMS
11.4 (1.16 %)




RSD
15.2 (1.23 %)












Xxx
1053.9




Xyy
1089.7




Xzz - 2143.6 - 2141.7(35)


ETA
0.0167




Øz,CI
2.30



   






 








 












Table 2.  transoidal 1-Iodononafluorobutane.  MP2/6-311+G(d) optimized structure parameters (Å and degrees). 
 



 C
 C,1,B1
 F,1,B2,2,A1
 F,1,B3,2,A2,3,D1,0
 C,2,B4,1,A3,3,D2,0
 F,2,B5,1,A4,5,D3,0
 F,2,B6,1,A5,5,D4,0
 C,5,B7,2,A6,1,D5,0
 F,5,B8,2,A7,1,D6,0
 F,5,B9,2,A8,1,D7,0
 F,8,B10,5,A9,2,D8,0
 F,8,B11,5,A10,2,D9,0
 F,8,B12,5,A11,2,D10,0
 I,1,B13,2,A12,5,D11,0
      Variables:
 B1=1.55048517
 B2=1.34118452
 B3=1.34390721
 B4=1.55459447
 B5=1.34691209
 B6=1.34499319
 B7=1.55010662
 B8=1.34475716
 B9=1.34628045
 B10=1.33218697
 B11=1.32973353
 B12=1.33212327
 B13=2.165689
 A1=109.19608059
 A2=108.61141052
 A3=113.82412466
 A4=108.20755088
 A5=109.13291241
 A6=114.10043259
 A7=108.60739376
 A8=110.06950298
 A9=108.51711314
 A10=110.94101959
 A11=110.42853396
 A12=111.34529869
 D1=118.15229445
 D2=-67.92600215
 D3=121.2725271
 D4=-120.11705412
 D5=164.34472348
 D6=-75.58463595
 D7=43.65689461
 D8=170.83844959
 D9=-69.88919406
 D10=51.44974629
 D11=171.48854844
 




 








 













Table 3.  transoidal 1-Iodononafluorobutane.  Rotational constants (MHz).  
 






      "The spectrum is doubled" [1]


 MP2           0
         1






A 1112.7 1114.7152(27) 1114.7444(16)

B   244.4
   245.21335(10)
   245.20887(10)

C   234.7
   235.26577(11)
   235.26420(11)
 
 



 








 








[1] W.C.Bailey, R.K.Bohn, G.S.Grubbs II, Z.Kisiel, and S.A.Cooke, Abstract MH05, 68th International Symposium on Molecular Spectroscopy, June 17-21, 2013.

 








 








CH3I CH2FI
 CHF2I
 CF3I

CH3CH2I g-CH2FCH2I CF3CF2I


t-CH3CH2CH2I g-CH3CH2CH2I t-CF3CF2CH2I t-CF3CF2CF2I

gt-CH2FCH2CH2I ggt-CH2FCH2CH2I CH3CHICH3 tt-CHF2CF2CH2I

tg-CF3CH2CHICH3
 (CH3)2CHCH2I



 








 








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Molecules/Iodine




 








 













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Last Modified 18 Aug 2013