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ClC7H9 |
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Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 4-Chloronortricyclene |
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The 35Cl nqcc and a heavy
atom substitution molecular structure were determined by Laurie and
Stigliani [1]. Calculation of the chlorine nqcc's was made here
on this structure (with hydrogens located by MP2/6-31G(d,p)
optimization). |
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Table 1. Chlorine
nqcc's in 4-Chloronortricyclene (MHz). |
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Calc. |
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Expt. [1] |
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35Cl |
Xzz |
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70.30 |
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69.2(2) |
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37Cl |
Xzz |
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55.41 |
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The difference between calculated and experimental 35Cl
nqcc's is 1.1 MHz (1.6 %). |
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| Table 2. 4-Chloronortricyclene. Heavy atom structure parameters,
heavy atom rs [1] (Å and degrees). The hydrogens located by MP2/6-31G(d,p) optimization. The complete structure is given here in Z-matrix format. |
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| Point Group C3V |
The CCl bond length is an assumed value. |
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C(4)Cl |
1.763 (ass.) |
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| C(7)C(4) |
1.538(11) |
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| C(1)C(7) |
1.525(16) |
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| C(1)C(2) |
1.527(5) |
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| ClC(4)C(7) |
115.7(10) |
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| C(7)C(4)C(3) |
102.6(5) |
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| C(1)C(7)C(4) |
96.2(7) |
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| C(2)C(1)C(7) |
106.6(4) |
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| Click on image to enlarge. |
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[1] V.W.Laurie and W.M.Stigliani, J.Am.Chem.Soc. 95,4154(1973). |
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1-Chloroadamantane |
Cyclopropyl Chloride |
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Table of Contents |
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Molecules/Chlorine |
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ClC7H9.html |
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Last
Modified 29 March 2008 |
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