CH3CH2CH2CH2CH2CH2I

















 





 








Iodine

Nuclear Quadrupole Coupling Constants


in 1-Iodohexane GAAA


 








 








Calculation of the iodine nqcc tensor in the GAAA conformer of 1-iodohexane was made on molecular structures obtained by MP2/6-311G(2d,2p) and MP2/6-311G(df,pd) optimization.  These calculated nqcc's are compared with the experimental values of Stephens et al. [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3, quartic centrifugal distortion constants in Table 4.

 








In Table 1, 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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.

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 residual standard deviation of calibration of the B1LYP/6-311G(df,p) model for calculation of the efg's/nqcc's.

 








 








   







Table 1.  127I nqcc's in 1-Iodohexane GAAA (MHz).  Calculation was made on the following structures:  ropt (1) = MP2/6-311G(2d,2p) optimization, and ropt (2) = MP2/6-311G(df,pd) optimization.

 









Calc. (1)
Calc. (2)
   Expt [1]
   







Xaa
  103.9
  108.2
  105.22(17)

Xbb
- 917.2
- 919.9
- 945.51(15)

Xcc
  813.3
  811.7
  840.29(15)

Xab -
 1208.6
 -
 1206.9
 -
 1210.03(18)

Xac
- 230.7
- 232.2
- 243.23(98)

Xbc
- 380.1
- 383.5
- 301.95(37)

 







RMS
22.6 (3.58 %)
 22.2 (3.53 %)


RSD
15.2 (1.23 %) 15.2 (1.23 %)



 







Xxx
  916.5
  916.9
  935.27(91)

Xyy
  877.9
  877.6
  860.53(78)

Xzz -
 1794.4
 -
 1794.6
 -
 1795.80(27)

ETA
0.0216
0.0218
 -
 0.04162(67)

Øz,CI
  0.73
  0.76



 








 








 








 

Table 2.  1-Iodohexane GAAA.   ropt (1) = MP2/6-311G(2d,2p) optimization, and ropt (2) = MP2/6-311G(df,pd) structure parameters (Å and degrees). 
 

 

 I
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,5,B5,4,A4,3,D3,0
 H,2,B6,1,A5,3,D4,0
 H,2,B7,1,A6,3,D5,0
 H,3,B8,2,A7,1,D6,0
 H,3,B9,2,A8,1,D7,0
 H,4,B10,3,A9,2,D8,0
 H,4,B11,3,A10,2,D9,0
 H,5,B12,4,A11,3,D10,0
 H,5,B13,4,A12,3,D11,0
 H,6,B14,5,A13,4,D12,0
 H,6,B15,5,A14,4,D13,0
 C,6,B16,5,A15,4,D14,0
 H,17,B17,6,A16,5,D15,0
 H,17,B18,6,A17,5,D16,0
 H,17,B19,6,A18,5,D17,0




ropt (1) ropt (2)




 B1=2.14734772
 B2=1.51642712
 B3=1.5228648
 B4=1.52471271
 B5=1.52521212
 B6=1.08475491
 B7=1.08329881
 B8=1.08976553
 B9=1.09333789
 B10=1.0926008
 B11=1.09016482
 B12=1.09232955
 B13=1.09248708
 B14=1.09077589
 B15=1.09057336
 B16=1.52555348
 B17=1.08839651
 B18=1.08717493
 B19=1.08833167
 A1=113.12967476
 A2=114.28039946
 A3=112.61672936
 A4=112.96301403
 A5=105.47212229
 A6=104.90120166
 A7=109.75060826
 A8=106.95180276
 A9=109.18097941
 A10=109.51627908
 A11=109.23308805
 A12=109.56610454
 A13=109.11188967
 A14=109.05174577
 A15=112.53161935
 A16=110.7840785
 A17=111.67871205
 A18=110.755929
 D1=-66.05552202
 D2=-176.53011644
 D3=-179.58614405
 D4=-122.37772209
 D5=122.47422454
 D6=57.97827835
 D7=173.46097802
 D8=-54.76538304
 D9=61.59065328
 D10=-57.82585501
 D11=58.37406313
 D12=-58.09961381
 D13=57.75536802
 D14=179.83076883
 D15=59.70187364
 D16=179.99643495
 D17=-59.72882593
  B1=2.14058788
 B2=1.51886716
 B3=1.52202133
 B4=1.52366416
 B5=1.52389305
 B6=1.09038308
 B7=1.08902278
 B8=1.0943919
 B9=1.09772897
 B10=1.09686918
 B11=1.09427001
 B12=1.09657887
 B13=1.09672674
 B14=1.09520338
 B15=1.09501071
 B16=1.52363376
 B17=1.09245026
 B18=1.09144124
 B19=1.0923931
 A1=113.11185879
 A2=114.41350331
 A3=112.6980773
 A4=113.05039204
 A5=105.87510958
 A6=105.28473638
 A7=109.65071937
 A8=106.76183346
 A9=109.09972934
 A10=109.44094656
 A11=109.1285399
 A12=109.43954259
 A13=108.93501086
 A14=108.88712453
 A15=112.66777894
 A16=110.65780766
 A17=111.4935578
 A18=110.63067513
 D1=-65.85523293
 D2=-176.01845009
 D3=-179.20153935
 D4=-122.1437649
 D5=122.21901171
 D6=58.00446702
 D7=173.72874433
 D8=-54.38519587
 D9=62.21774504
 D10=-57.50167906
 D11=58.88794173
 D12=-58.0666617
 D13=57.89112276
 D14=179.92160116
 D15=59.77216519
 D16=-179.97744481
 D17=-59.743583





 













Table 3.  1-Iodohexane GAAA.  Rotational Constants (MHz).  ropt (1) = MP2/6-311G(2d,2p), and ropt (2) = MP2/6-311G(df,pd) optimization.
 





  ropt(1)   ropt(2)      Expt [1]
 




A   4337.
   4356.
   4278.574(11)

B     394.
     394.
     392.6317(50)

C     371.
     371.
     368.8904(50)



 








 















Table 4.  1-Iodohexane GAAA.  Quartic Centrifugal Distortion Constants (kHz).  Calc = B3LYP/6-311G(d,p).
 








 Calc
 Expt [1]
 






D_J
0.0388
0.2541(37)

D_JK
 -
 1.93
 -
 5.94(12)

D_K
40.6



d_1
 -
 0.00524



d_2
 -
 0.000058
 -
 159.5(25)


 








 








[1] S.L.Stephens, J.A.Signore, D.A.Obenchain, R.K.Bohn, S.E.Novick, and S.A.Cooke, Abstract WJ06, 73rd International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2018.

 








 








1-Iodopentane GAA
 1-Iodobutane GA
 1-Iodohexane AAAA

CH3I CH3CH2I trans-1-Iodopropane
 gauche-1-Iodopropane

 








 








Table of Contents




Molecules/Iodine




 








 













1_Iodohexane_GAAA.html






Last Modified 1 July 2018