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C6BH6Cl
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Boron and Chlorine |
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Nuclear
Quadrupole Coupling Constants |
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in 1-Chloroborepin |
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Calculation of the boron
and chlorine nqcc's in 1-chloroborepin was made on a molecular structure given by B3P86/6-31G(3d,3p)
optimization, assuming C2V
symmetry. The planarity of the molecule was demonstrated by
microwave measurement of the inertial defect by Larsen et al. [1]. |
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In Table 1, RSD is the calibration
residual standard deviation of the model for calculation of the nqcc's:
B1LYP/6-31G(df,p) for boron, and B1LYP/TZV(3df,2p) for chlorine. |
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Table 1. Boron and Chlorine nqcc's
in 1-Chloroborepin
(MHz). Calculation was made on the B3P86/6-31G(3d,3p) optimized
structure. The a-axis is coincident with the B-Cl bond direction,
the c-axis is perpendicular to the plane of the molecule. |
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Calc. |
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Expt. |
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11B |
Xaa |
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0.171 |
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Xbb |
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2.868 |
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Xcc |
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3.039 |
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RSD |
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0.046 (2.1 %) |
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10B |
Xaa |
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0.355 |
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Xbb |
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5.957 |
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Xcc |
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6.312 |
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RSD |
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0.098 (2.0 %) |
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35Cl |
Xaa |
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38.02 |
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Xbb |
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28.92 |
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Xcc |
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9.10 |
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RSD |
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0.49 (1.1 %) |
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37Cl |
Xaa |
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29.96 |
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Xbb |
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22.79 |
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Xcc |
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7.17 |
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RSD |
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0.44 (1.1 %) |
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| Table 2. Molecular structure parameters, ropt (Å
and degrees). |
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BC(2) |
1.5168 |
C(7)BC(2) |
125.62 |
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C(2)C(3) |
1.3675 |
BC(2)C(3) |
127.72 |
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C(3)C(4) |
1.4204 |
C(2)C(3)C(4) |
129.36 |
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C(4)C(5) |
1.3683 |
C(3)C(4)C(5) |
130.10 |
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BCl |
1.7922 |
BC(2)H |
117.42 |
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C(2)H |
1.0893 |
C(2)C(3)H |
116.92 |
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C(3)H |
1.0892 |
C(3)C(4)H |
114.64 |
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C(4)H |
1.0873 |
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| Table 3. Borepin. Rotational Constants, ropt (MHz). Normal Species. |
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Calc. ropt |
Expt. [1] |
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A |
3530.9 |
3490.92(29) |
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B |
1158.9 |
1159.374(14) |
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C |
872.5 |
870.611(17) |
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[1] N.W.Larsen, S.R.Hansen, and T.Pedersen, J.Mol.Struct. 780-781,317(2006). |
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BH2Cl |
BCl3 |
BF2Cl |
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Borepin |
BHCl2 |
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Table of Contents |
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Molecules/Boron |
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Molecules/Chlorine |
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1ClBorepin.html |
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Last
Modified 26 Feb 2006 |
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