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(CH3)3CI
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Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in
t-Butyl Iodide |
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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. |
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Table 1. Iodine nqcc's
in t-Butyl Iodide (MHz). |
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(a) MP2/6-311+G(d,p) optimized
structure. |
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(b) MP2/6-311+G(2d,p) optimized
structure. |
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(c) MP2/6-311+G(3d,3p)
optimized structure. |
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Calc. |
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Expt. [1] |
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127I |
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eqQ |
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1716.3 (a) |
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1708.2657(24) |
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1709.5 (b) |
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1707.5 (c) |
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| Table 2. t-Butyl Iodide
Heavy atom structure parameters (Å and degrees).
Complete structures are given here
in Z-matrix format. |
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MP2/6-311+G(d,p) ropt |
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| IC(2) |
2.2047 |
| C(2)C(3) |
1.5255 |
| IC(2)C(3) |
107.83 |
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| MP2/6-311+G(2d,p) ropt |
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| IC(2) |
2.1779 |
| C(2)C(3) |
1.5216 |
| IC(2)C(3) |
107.99 |
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| MP2/6-311+G(3d,3p) ropt |
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| IC(2) |
2.1898 |
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C(2)C(3) |
1.5221 |
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IC(2)C(3) |
107.82 |
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| Table 2. t-Butyl Iodide.
B Rotational Constant (MHz). |
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ropt |
Expt [2] |
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MP2/6-311+G(d,p) ropt |
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1544.58 |
1560.59959(2) |
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MP2/6-311+G(2d,p) ropt |
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1570.04 |
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MP2/6-311+G(3d,3p) ropt |
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1561.91 |
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[1] Z.Kisiel, E.Białkowska-Jaworska,
O.Desyatnyk, B.A.Pietrewicz, and L.Pszcółkowski,
J.Mol.Spectrosc. 208,113(2001). |
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[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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Table of Contents |
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Molecules/Iodine |
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CH33CI.html |
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Last
Modified 17 August 2009 |
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