Nuclear Quadrupole Coupling Constants

in t-Butyl Iodide




Calculations of the 127I nuclear quadrupole coupling constant in t-butyl iodide were made on ropt molecular structures given by MP2/6-311+G(d,p), MP2/6-311+G(2d,p), and MP2/6-311+G(3d,3p) optimization.  These calculated eqQ are compared with the experimental value [1] in Table 1.  Structure parameters are given in Table 2; rotational constants in Table 3.



Table 1.   Iodine nqcc's in t-Butyl Iodide (MHz).
(a) MP2/6-311+G(d,p) optimized structure.
(b) MP2/6-311+G(2d,p) optimized structure.
(c) MP2/6-311+G(3d,3p) optimized structure.

   Expt. [1]

127I eqQ - 1716.3  (a) - 1708.2657(24)
- 1709.5  (b)
- 1707.5  (c)



Table 2.  t-Butyl Iodide  Heavy atom structure parameters (Å and degrees).  Complete structures are given here in Z-matrix format.
MP2/6-311+G(d,p) ropt
IC(2) 2.2047
C(2)C(3) 1.5255
IC(2)C(3) 107.83
MP2/6-311+G(2d,p)  ropt
IC(2) 2.1779
C(2)C(3) 1.5216
IC(2)C(3) 107.99
MP2/6-311+G(3d,3p)  ropt
IC(2) 2.1898
C(2)C(3) 1.5221
IC(2)C(3) 107.82


Table 2.  t-Butyl Iodide.  B Rotational Constant (MHz).
  ropt    Expt [2]
MP2/6-311+G(d,p) ropt 1544.58 1560.59959(2)
MP2/6-311+G(2d,p) ropt 1570.04
MP2/6-311+G(3d,3p) ropt 1561.91


[1] Z.Kisiel, E.Białkowska-Jaworska, O.Desyatnyk, B.A.Pietrewicz, and L.Pszcółkowski, J.Mol.Spectrosc. 208,113(2001).
[2] S.Brotherton, A.C.Legon, J.C.Thorn, B.Turner, A.L.Wallwork, J.H.Carpenter, E.Johnson, and J.G.Smith, J.Chem.Soc. Faraday Trans. 89,397(1993).


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Last Modified 17 August 2009