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3-Bromofurane
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in 3-Bromofurane |
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Calculation of the bromine nqcc's was made on molecular
structures obtained by B3PW91/6-31G(2d,2pd) and B3P86/6-31G(3d,3p)
optimization. |
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The calculated bromine nqcc's are compared
with the experimental values [1] in Table 1. Structure
parameters are given in Table 2. Rotational constants are
compared with the experimental constants in Table 3 |
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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 residual standard deviation of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's.
Subscripts a,b,c refer to the principal axes of the inertia tensor,
subscripts x,y,z to the principal axes of the nqcc tensor. ETA = (Xxx- Xyy)/Xzz, and Ø
(degrees) is the angle between its subscripted parameters. |
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Table 1. 79Br
nqcc's in 3-Bromofurane (MHz). |
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Calculation made on the |
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[a] B3PW91/6-31G(2d,2pd) structure. |
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[b] B3P86/6-31G(3d,3p) structure. |
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Calc. [a] |
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Calc. [b] |
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Expt. [1] |
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Xaa |
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589.89 |
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588.31 |
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589.5(4) |
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Xbb |
-
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298.46 |
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297.76 |
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298.6 |
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Xcc |
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291.43 |
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290.56 |
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290.9 |
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|Xab| |
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5.28 |
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4.03 |
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19.9(65) |
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RMS |
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0.4 (0.10 %) |
0.9 (0.22 %) |
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RSD |
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1.58 (0.39 %) |
1.58 (0.39 %) |
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Xxx |
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298.49 |
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297.77 |
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Xyy |
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291.43 |
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290.56 |
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Xzz |
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589.92 |
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588.33 |
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ETA |
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0.0120 |
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0.0123 |
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Øz,a |
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0.34 |
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0.26 |
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Øa,CBr |
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0.60 |
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0.55 |
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Øz,CBr |
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0.26 |
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0.29 |
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| Table 2.
2-Bromofurane. Structure parameters (Å
and degrees). |
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B3P86 |
B3PW91 |
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O(1)C(2) |
1.3534 |
1.3543 |
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C(2)C(3) |
1.3573 |
1.3579 |
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C(3)C(4) |
1.4261 |
1.4285 |
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C(4)C(5) |
1.3554 |
1.3564 |
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C(5)O(1) |
1.3558 |
1.3546 |
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C(2)H(2) |
1.0759 |
1.0756 |
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C(3)Br(3) |
1.8540 |
1.8566 |
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C(4)H(4) |
1.0774 |
1.0769 |
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C(5)H(5) |
1.0775 |
1.0766 |
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C(5)O(1)C(2) |
107.27 |
107.17 |
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O(1)C(2)C(3) |
109.63 |
109.71 |
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C(2)C(3)C(4) |
107.02 |
106.98 |
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C(3)C(4)C(5) |
105.32 |
105.16 |
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C(4)C(5)O(1) |
110.76 |
110.97 |
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O(1)C(2)H(2) |
117.11 |
116.88 |
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O(1)C(5)H(5) |
115.87 |
115.73 |
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C(3)C(4)H(4) |
127.25 |
127.25 |
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C(4)C(3)Br(3) |
126.59 |
126.70 |
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| Table 3.
Rotational Constants (MHz). 2-Bromofurane-79Br. |
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[a] B3PW91/6-31G(2d,2pd) structure, |
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[b] B3P86/6-31G(3d,3p) structure. |
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Calc. [a] |
Calc. [b] |
Expt. [1] |
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A |
9399.3 |
9405.6 |
9297.815(22) |
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B |
1276.9 |
1279.9 |
1268.089(1) |
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C |
1124.2 |
1126.6 |
1115.64(1) |
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[1] M.Stolze, D.Hübner, and
D.H.Sutter, Z.Naturforsch. 36a,886 (1981). |
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Furan |
2-Bromofurane |
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Thiophene |
3-Bromothiophene |
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Table of Contents |
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Molecules/Bromine |
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3BrFurane.html |
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Last
Modified 1 April 2004 |
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