CH3CH2CH2CH2CH2CH2I


















 





 








Iodine


Nuclear Quadrupole Coupling Constants


in 1-Iodohexane AAAA



 








 









Calculation of the iodine nqcc tensor in the AAAA 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.  (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 AAAA (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 -
1212.5
-
1206.2
-
1197.0(12)


Xbb
  306.1

  299.8

  286.2(18)


Xcc
  906.5

  906.4

  910.8(18)


|Xab|
1115.2

1020.8

1135.40(12)


 







RMS
14.8 (1.85 %)
  9.8 (1.23 %)



RSD
15.2 (1.23 %) 15.2 (1.23 %)



 







Xxx
  896.0

  897.1

  900.7(14)


Xyy
  906.4
  906.3
  910.8(18)

Xzz -
1802.4
-
1803.4
-
1811.5(10)


ETA
0.0058

0.0051

0.0056(13)


z,a
27.88

28.05

28.42


a,CI
27.16

27.27




z,CI
  0.72

  0.78




 








 








 








 

Table 2.  1-Iodohexane AAAA:   ropt (1) = MP2/6-311G(2d,2p) optimization, and ropt (2) = MP2/6-311G(df,pd) structure parameters ( 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=2.14397817
 B2=1.51453222
 B3=1.52738257
 B4=1.52567127
 B5=1.52511575
 B6=1.08433696
 B7=1.08433696
 B8=1.08958975
 B9=1.08958975
 B10=1.09203404
 B11=1.09203404
 B12=1.09210165
 B13=1.09210165
 B14=1.09075935
 B15=1.09075935
 B16=1.52564967
 B17=1.08841937
 B18=1.08725219
 B19=1.08841937
 A1=112.58863241
 A2=111.17895301
 A3=112.50942969
 A4=113.08929103
 A5=105.66160678
 A6=105.66160678
 A7=109.68977615
 A8=109.68977615
 A9=109.45200588
 A10=109.45200588
 A11=109.26197904
 A12=109.26197904
 A13=109.1157125
 A14=109.1157125
 A15=112.49526738
 A16=110.76682078
 A17=111.67459823
 A18=110.76682078
 D1=180.
 D2=180.
 D3=180.
 D4=-122.28989518
 D5=122.28989518
 D6=-58.46170943
 D7=58.46170943
 D8=-58.22905644
 D9=58.22905644
 D10=-58.0188006
 D11=58.0188006
 D12=-57.95448937
 D13=57.95448937
 D14=180.
 D15=59.71059877
 D16=180.
 D17=-59.71059877
 B1=2.13729047
 B2=1.5173741
 B3=1.52647091
 B4=1.5244073
 B5=1.52397672
 B6=1.08986708
 B7=1.08986708
 B8=1.09409587
 B9=1.09409587
 B10=1.09633109
 B11=1.09633109
 B12=1.09640019
 B13=1.09640019
 B14=1.09519827
 B15=1.09519827
 B16=1.52375841
 B17=1.09236001
 B18=1.09141459
 B19=1.09236001
 A1=112.50219795
 A2=111.2598415
 A3=112.6410277
 A4=113.17635363
 A5=106.01511412
 A6=106.01511412
 A7=109.54734008
 A8=109.54734008
 A9=109.36431275
 A10=109.36431275
 A11=109.150713
 A12=109.150713
 A13=108.94654732
 A14=108.94654732
 A15=112.62369884
 A16=110.63794731
 A17=111.47935792
 A18=110.63794731
 D1=180.
 D2=180.
 D3=180.
 D4=-122.01691724
 D5=122.01691724
 D6=-58.59386362
 D7=58.59386362
 D8=-58.34394083
 D9=58.34394083
 D10=-58.11934341
 D11=58.11934341
 D12=-58.01200917
 D13=58.01200917
 D14=180.
 D15=59.757271
 D16=180.
 D17=-59.757271





 













Table 3.  1-Iodohexane AAAA.  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 10521.
10512.
10304.4(16)

B     295.
    296.
    294.44727(41)

C     290.
    291.
    289.40324(51)



 








 















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








 Calc
 Expt [1]
 






D_J

0.00463

0.00475(97)


D_JK
-
0.863
-
0.75(18)


D_K

146.




d_1
-
0.00024




d_2
-
0.000001





 









 









[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 AAA
1-Iodobutane AA




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

 








 








Table of Contents




Molecules/Iodine




 








 













1_Iodohexane_AAA.html






Last Modified 30 June 2018