CH3CH2CH2CH2I







 








 








Iodine


Nuclear Quadrupole Coupling Constants


in 1-Iodobutane GA



 








GG

GA

AA

























Click on GG, AA to view results for these conformers.












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

 








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.  z,CI (degrees) is the angle the z-principal axis makes with 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 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 GA-1-Iodobutane (MHz).  Calculation was made on the following structures:  ropt (1) = MP2/6-311+G(d,p) optimization, and ropt (2) = MP2/6-311+G(3df,3pd) optimization.
   










Calc. (1)

Calc. (2)
Expt. [1]
   








Xaa
- 545.9

- 496.6

- 521.973(12)


Xbb
- 314.1

- 350.9

- 337.242(15)


Xcc
  860.0

  847.5

  859.216(19)


Xab -
1335.8
-
1322.6
-
1331.251(23)


Xac
- 233.8

- 225.6

- 226.66(13)


Xbc
- 238.4

- 239.2

- 235.95(6)


 







RMS
19.2 (3.36 %)
17.9 (3.13 %)



RSD
15.2 (1.23 %) 15.2 (1.23 %)



 







Xxx
  888.0

  875.1

  884.09(11)


Xyy
  924.4

  914.1

  920.04(9)


Xzz -
1812.4
-
1789.2
-
1804.133(35)


ETA
0.0201

0.0218

0.01993(8)


z,CI
0.75

0.80




 








 








 








 

Table 2.  GA-1-Iodobutane.   ropt (1) = MP2/6-311+G(d,p) optimization, and ropt (2) = MP2/6-311+G(3df,3pd) structure parameters ( and degrees). 
 


 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 C,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,5,D3,0
 H,2,B6,1,A5,5,D4,0
 C,5,B7,2,A6,1,D5,0
 H,5,B8,2,A7,1,D6,0
 H,5,B9,2,A8,1,D7,0
 H,8,B10,5,A9,2,D8,0
 H,8,B11,5,A10,2,D9,0
 H,8,B12,5,A11,2,D10,0
 I,1,B13,2,A12,5,D11,0




    ropt (1)     ropt (2)




 B1=1.52208331
 B2=1.09041251
 B3=1.09178898
 B4=1.52687913
 B5=1.09639907
 B6=1.10011305
 B7=1.52867857
 B8=1.09765909
 B9=1.09482424
 B10=1.09366772
 B11=1.0947635
 B12=1.09489885
 B13=2.168421
 A1=111.80122367
 A2=111.45172376
 A3=114.54322953
 A4=109.87795802
 A5=106.50117861
 A6=112.1409419
 A7=108.86185897
 A8=109.35945094
 A9=111.21344178
 A10=110.66916188
 A11=110.95271298
 A12=113.19405942
 D1=-122.79359872
 D2=175.36282438
 D3=124.37400696
 D4=-120.17965384
 D5=-175.500308
 D6=-53.82504238
 D7=62.50288303
 D8=-179.52680869
 D9=-59.53463969
 D10=60.25591428
 D11=-66.3826884
 B1=1.51634456
 B2=1.08572676
 B3=1.08725272
 B4=1.52089008
 B5=1.0919729
 B6=1.09510164
 B7=1.52275743
 B8=1.09282068
 B9=1.09081254
 B10=1.08862814
 B11=1.08990077
 B12=1.09005231
 B13=2.14018761
 A1=112.11290095
 A2=111.83454955
 A3=114.03616329
 A4=109.65193744
 A5=106.95286143
 A6=111.88175598
 A7=108.98309293
 A8=109.24395599
 A9=111.35910348
 A10=110.68657871
 A11=111.04542259
 A12=112.7498572
 D1=-123.13543187
 D2=175.68663729
 D3=123.80176749
 D4=-120.53399663
 D5=-177.43656299
 D6=-55.58978782
 D7=60.70694322
 D8=-179.94122854
 D9=-59.96413689
 D10=59.7634301
 D11=-66.19371255





 













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





ropt(1) ropt(2) Expt. [1]
 




A 7629.
7590.
7532.3121(18)

B   960.
  988.
  970.51215(26)

C   888.
  912.
  896.60780(18)



  








 















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








 Calc
 Expt [1]
 






D_J

0.200

0.2058(24)


D_JK
-
4.43
-
4.450(18)


D_K

50.0

45.8(4)


d_1
-
0.0305
-
0.0302(6)


d_2
-
0.000559

0.0122(14)



 









 









[1] E.A.Arsenault, D.A.Obenchain, T.A.Blake, S.A.Cooke, and S.E.Novick, J.Mol.Spect. 335,17(2017).

 









E.A.Arsenault, D.A.Obenchain, S.A.Cooke, T.A.Blake, and S.E.Novick, Abstract WE02, 71st International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2016.

 








 








CH3CH2I CH3Itrans-1-Iodopropane gauche-1-Iodopropane

 








 








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Molecules/Iodine




 








 













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Last Modified 24 July 2016