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C4H7Br |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in
equatorial Bromocyclobutane |
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Calculation of the bromine nqcc's in
equatorial bromocyclobutane was made on an adjusted ro
molecular structure derived by Durig et al. [1]. Calculated and
experimental [1] nqcc's are compared in Table 1. Structure
parameters
are given in Table 2. |
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In Table 1, RMS is the root mean
square difference between calculated and experimental diagonal nqcc's
(percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation for
the B1LYP/TZV(3df,3p) model for calculation of the bromine nqcc's. |
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Subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. The nqcc y-axis is chosen coincident with the
inertia b-axis, these are perpendicular to the molecular symmetry
plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Bromine
nqcc's in equatorial bromocyclobutane (MHz). |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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461.72 |
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450.1(15) |
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Xbb |
- |
261.11 |
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249(14) |
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Xcc |
- |
200.62 |
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201(14) |
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|Xac| |
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225.30 |
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129(35) |
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RMS |
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9.7 (3.2 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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269.99 |
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Xyy |
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261.11 |
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Xzz |
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531.10 |
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ETA |
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0.0167 |
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Øz,a |
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17.11 |
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Øa,CBr |
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16.03 |
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Øz,CBr |
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1.08 |
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81Br |
Xaa |
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385.87 |
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373.8(13) |
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Xbb |
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218.15 |
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215(13) |
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Xcc |
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167.72 |
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159(13) |
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|Xac| |
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188.07 |
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147(30) |
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RMS |
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8.8 (3.5 %) |
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RSD |
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1.38 (0.40 %) |
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| Table 2.
Bromocyclobutane, equatorial. Heavy atom structure
parameters, ro (Å and degrees). The complete
structure is given here in
Z-Matrix format. |
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C(1)Br |
1.942(3) |
| C(1)C(2,3) |
1.541(3) |
| C(2,3)C(4) |
1.552(3) |
| C(2,3)C(1)Br |
118.4(5) |
| C(2)C(1)C(3) |
89.7(5) |
| C(1)C(2,3)C(4) |
86.8(5) |
| C(1)C(2)C(3)C(4) |
29.8(5) |
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[1] J.R.Durig, J.J.Klaassen,
A.Ganguly, and P.Groner, J.Mol.Struct. 934,66(2009). |
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W.G.Rothschild and B.P.Dailey, J.Chem.Phys. 36(11),2931(1962): Xaa = 450.1(19), Xbb = -256.6(71), Xcc = -193.5(68) MHz.
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Cyclohexyl
Bromide, equatorial |
Cyclohexyl
Bromide, axial |
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Table of Contents |
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Molecules/Bromine |
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BrCyclobutane_eq.html |
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Last
Modified 1 July 2009 |
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