C6H5I



 






























Iodine


Nuclear Quadrupole Coupling Constants


in Iodobenzene


 








 








 








Iodine nqcc's in iodobenzene were calculated here on B3P86/Basis and PBE1PBE/Basis optimized molecular structures; where Basis = 6-311G(3d) for I and 6-31(3d,3p) for C and H atoms.  These are compared in Tables 1 and 2 with the experimental nqcc's [1].  Structure parameters are compared in Table 3, rotational constants in Table 4.

 








In Tables 1 and 2, RMS is the root measn square difference between calculated and experimental diagonal nqcc.  RSD is the residual standard deviation of the calibration of the B1LYP/6-311G(df,p) model for calculation of the nqcc's.  ETA = (Xbb - Xcc)/Xaa = (Xxx - Xyy)/Xzz.

 








 








   







Table 1.  Iodine nqcc's in C6H5I (MHz).  Calc. = B1LYP/6-311G(df,p).  Calculation was made on the optimized structure given by B3P86/Basis, where Basis = 6-311G(3d) for I and 6-31(3d,3p) for C and H atoms.
   









Calc.
Expt. [1]

 






127I Xaa - 1893.3 - 1892.0398(46)


Xbb
  987.0
  978.821(12)


Xcc
  906.3
  913.219(12)


ETA - 0.0426 - 0.034673(9)

 







RMS
  6.2 (0.49 %)




RSD
15.2 (1.23 %)



 







 









 








   







Table 2.  Iodine nqcc's in C6H5I (MHz).    Calc. = B1LYP/6-311G(df,p).  Calculation was made on the optimized structure given by PBE1PBE/Basis, where Basis = 6-311G(3d) for I and 6-31(3d,3p) for C and H atoms.
   









Calc.
Expt. [1]

 






127I Xaa - 1890.0 - 1892.0398(46)


Xbb
  986.0
  978.821(12)


Xcc
  904.0
  913.219(12)


ETA - 0.0433 - 0.034673(9)

 







RMS
  6.8 (0.54 %)




RSD
15.2 (1.23 %)



 







 







 
 


Table 3.  Iodobenzene.  Molecular structure parameters (┼ and degrees).  Method/Basis, where Method = B3P86 and PBE1PBE; and Basis = 6-311G(3d) for I and 6-31(3d,3p) for C and H atoms.  Z-Matrix.
 




B3P86 PBE1PBE





C(1)I 2.1128 2.1096

C(1)C(2) 1.3909 1.3908

C(2)C(3) 1.3909 1.3907

C(3)C(4) 1.3902 1.3900

C(2)H(2) 1.0836 1.0844

C(3)H(3) 1.0853 1.0860

C(4)H(4) 1.0847 1.0855

C(6)C(1)C(2) 121.09 121.09

C(1)C(2)C(3) 119.10 119.10

C(2)C(3)C(4) 120.48 120.47

C(3)C(4)C(5) 119.76 119.77

C(1)C(2)H(2) 120.43 120.40

C(2)C(3)H(3) 119.30 119.31



 








 













Table 4.  Iodobenzene.  Rotational Constants (MHz).  Method/Basis, where Method = B3P86 and PBE1PBE; and Basis = 6-311G(3d) for I and 6-31(3d,3p) for C and H atoms.
 





B3P86 PBE1PBE Expt. [1]






A 5711.1 5711.3 5669.126(15)

B   745.7   746.9   750.414323(52)

C   659.5   660.5   662.636162(44)


 








 








[1] O.Dorosh, E.Białkowska-Jaworska, Z.Kisiel, and L.Pszczˇłkowski, J.Mol.Spectrosc. 246,228(2007).

 








K.C.Etchison, C.T.Dewberry, K.E.Kerr, D.W.Shoup, and S.A.Cooke, J.Mol.Spectrosc. 242,39(2007).  Xaa (127I) = -1892.063(12) MHz and Xbb - Xcc = 65.659(65) MHz.

J.L.Neill, S.T.Shipman, L.A.Alvarez-Valtierra, A.Lesarri, Z.Kisiel, B.H.Pate, J.Mol.Spectrosc. 269,21(2011).  Xaa (127I) = -1892.0395(22) MHz and Xbb - Xcc = 65.5872(76) MHz.

A.M.Mirri and W.Caminati, Chem.Phys.Lett. 8,409(1971).  Xaa (127I) = -1892.1(22) MHz and Xbb = 976.2(15) MHz.


 








 








C6H5Cl C6H5CN C6H5Br C6H5F

 








 








Table of Contents




Molecules/Iodine




 








 













C6H5I.html






Last Modified 29 April 2011