CH3CH2CH2CH2I






 








 








Iodine

Nuclear Quadrupole Coupling Constants


in 1-Iodobutane GG


 








GG
GA
AA
























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











Calculation of the iodine nqcc tensor in the GG 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, 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.  Øz,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 GG-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
- 756.7
- 712.0
- 752.593(28)

Xbb
  163.7
  133.2
  157.01(5)

Xcc
  593.0
  578.8
  595.58(6)

Xab -
 1119.1
 -
 1115.4
 -
 1116.74(13)

Xac
- 702.1
- 693.4
- 692.17(19)

Xbc
- 464.1
- 468.9
- 460.66(12)

 







RMS
  4.8 (0.96 %)
 28.8 (5.75 %)


RSD
15.2 (1.23 %) 15.2 (1.23 %)



 







Xxx
  887.7
  874.0
  576.17(16)

Xyy
  914.6
  905.3
1182.40(19)

Xzz -
 1802.3
 -
 1779.3
 -
 1758.57(14)

ETA
0.0149
0.0176
0.34473(15)

Øz,CI
0.64
0.58



 








 








 








 

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


 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 H,1,B4,2,A3,3,D2,0
 H,1,B5,2,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,4,B12,3,A11,2,D10,0
 I,1,B13,2,A12,3,D11,0




     ropt (1)      ropt (2)




 B1=1.52269322
 B2=1.53009789
 B3=1.5290206
 B4=1.09045881
 B5=1.09027347
 B6=1.09564478
 B7=1.10042398
 B8=1.09519231
 B9=1.09605191
 B10=1.09400986
 B11=1.09372723
 B12=1.09581773
 B13=2.16818799
 A1=115.32789669
 A2=113.36304333
 A3=111.30871452
 A4=112.32733069
 A5=109.34697929
 A6=106.18515
 A7=109.50232253
 A8=107.95157123
 A9=111.58174454
 A10=110.76790257
 A11=110.87598237
 A12=113.08431691
 D1=-55.06852068
 D2=-179.32595126
 D3=58.07409466
 D4=124.33025628
 D5=-120.52225752
 D6=67.78720114
 D7=-176.48729034
 D8=67.26704221
 D9=-173.23388239
 D10=-53.46225679
 D11=-61.39474065
  B1=1.5169955
 B2=1.52423516
 B3=1.52302328
 B4=1.08569515
 B5=1.08582601
 B6=1.09101619
 B7=1.09527599
 B8=1.09100316
 B9=1.09108951
 B10=1.08960074
 B11=1.0886436
 B12=1.09100395
 B13=2.13991579
 A1=114.8112693
 A2=113.12476234
 A3=111.6266267
 A4=112.41386018
 A5=109.28697224
 A6=106.42509033
 A7=109.18196147
 A8=108.22703889
 A9=111.32225223
 A10=110.92502876
 A11=111.07707689
 A12=112.87668037
 D1=-54.6959729
 D2=-177.82682702
 D3=59.32310453
 D4=123.94603204
 D5=-120.70188145
 D6=67.68349331
 D7=-176.49706781
 D8=66.77858449
 D9=-173.83034148
 D10=-53.83920819
 D11=-59.75227876





 























Table 3.  GG-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 5831.
 5808.
 5917.262(13)

B 1175.
 1221.
 1162.2040(14)

C 1092.
 1130.
 1082.7921(12)



  








 















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








 Calc
 Expt [1]
 






D_J
0.614
0.816(10)

D_JK
 -
 7.19
 -
 7.18(5)

D_K
41.8
34.9(38)

d_1
 -
 0.0934
 -
 0.133(12)

d_2
 -
 0.00282




 








 








[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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Last Modified 24 July 2016