CH3CH2CH2CH2CH2I

















 





 








Iodine

Nuclear Quadrupole Coupling Constants


in 1-Iodopentane AAA


 








 








Calculation of the iodine nqcc tensor in the AAA conformer of 1-iodopentane 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-Iodopentane AAA (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 -
 1332.4
 -
 1326.7
 -
 1318.940(13)

Xbb
  425.6
  420.0
  407.28(20)

Xcc
  906.8
  906.8
  911.66(20)

|Xab|
1024.3
1030.6
1045.508(27)

 







RMS
13.4 (1.53 %)
   9.0 (1.03 %)


RSD
15.2 (1.23 %) 15.2 (1.23 %)



 







Xxx
  896.4
  897.5
  899.92(7)

Xyy
  906.8
  906.8
  911.66(20)

Xzz -
 1803.2
 -
 1804.3
 -
 1811.58(6)

ETA
0.0058
0.0051
0.00648(14)

Øz,a
24.68
24.86
25.23

Øa,CI
23.97
24.08



Øz,CI
  0.72
  0.78



 








 








 








 

Table 2.  1-Iodopentane AAA:   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
 H,6,B16,5,A15,4,D14,0




ropt (1) ropt (2)




 B1=2.14403714
 B2=1.51462674
 B3=1.52726051
 B4=1.52595609
 B5=1.52546534
 B6=1.08429299
 B7=1.08429299
 B8=1.08956264
 B9=1.08956264
 B10=1.09212388
 B11=1.09212388
 B12=1.09046707
 B13=1.09046707
 B14=1.08706966
 B15=1.08825538
 B16=1.08825538
 A1=112.57585521
 A2=111.17210028
 A3=112.5594544
 A4=112.4203229
 A5=105.64869555
 A6=105.64869555
 A7=109.68770783
 A8=109.68770783
 A9=109.4799697
 A10=109.4799697
 A11=109.07827148
 A12=109.07827148
 A13=111.58981885
 A14=110.78844793
 A15=110.78844793
 D1=180.
 D2=180.
 D3=180.
 D4=-122.28782008
 D5=122.28782008
 D6=-58.46706425
 D7=58.46706425
 D8=-58.22282207
 D9=58.22282207
 D10=-57.95490866
 D11=57.95490866
 D12=180.
 D13=-59.75094135
 D14=59.75094135
  B1=2.13718099
 B2=1.51736027
 B3=1.52616064
 B4=1.52465258
 B5=1.52355756
 B6=1.08985353
 B7=1.08985353
 B8=1.09408277
 B9=1.09408277
 B10=1.0964028
 B11=1.0964028
 B12=1.09494591
 B13=1.09494591
 B14=1.09135194
 B15=1.09233316
 B16=1.09233316
 A1=112.50914105
 A2=111.26293299
 A3=112.71703933
 A4=112.54997747
 A5=106.01378687
 A6=106.01378687
 A7=109.5335392
 A8=109.5335392
 A9=109.36533036
 A10=109.36533036
 A11=108.91188844
 A12=108.91188844
 A13=111.41149142
 A14=110.66425619
 A15=110.66425619
 D1=180.
 D2=180.
 D3=180.
 D4=-122.02318655
 D5=122.02318655
 D6=-58.58626488
 D7=58.58626488
 D8=-58.32024016
 D9=58.32024016
 D10=-58.01391328
 D11=58.01391328
 D12=180.
 D13=-59.79134314
 D14=59.79134314





 













Table 3.  1-Iodopentane AAA.  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 14121.
 14086.
 13805.2660(62)

B     444.
     445.
     442.20176(16)

C     436.
     437.
     434.36370(19)



 








 















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








 Calc
 Expt [1]
 






D_J
0.0109
0.01093(47)

D_JK
 -
 0.861
 -
 1.170(74)

D_K
87.0



d_1
 -
 0.00040



d_2
 -
 0.0000004




 








 








[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.

 








J.A.Signore, S.L.Stephens, L.Cheng, W.C.Bailey, S.A.Cooke, and S.E.Novick, Abstract TJ04, 74th International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill 2019.

 








1-Iodopentane GAA
 1-Iodopentane GGA 1-Iodohexane AAAA

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

1-Iodobutane AA






 








 








Table of Contents




Molecules/Iodine




 








 













1_Iodopentane_AAA.html






Last Modified 28 June 2018