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BrCH2-C(=O)F |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Bromoacetyl Fluoride |
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Bromine nqcc's in bromoacetyl fluoride have been determined by van Eijck and Stolwijk [1]. |
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Calculation was made here of
the nqcc's on a molecular structure given by PBE1PBE/6-31G(3d,3p)
optimization. These are compared with the experimental nqcc's in Tables 1 and 2. Structure parameters
are given in Table 3, rotational constants in Table 4.
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In Tables 1 and 2, the
subscripts
a,b,c refer to the principal axes of the inertia tensor.
Subscripts x,y,z refer to the principal axes of the nqcc
tensor.
The nqcc y-axis is chosen coincident with the c-axis. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental diagonal nqcc
(percentage of the average of absolute experimental nqcc's).
RSD
is the residual standard deviation of calibration of the B1LYP/TZV(3df,3p) model for calculation of the nqcc's. |
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Table 1. Bromine nqcc's
in 79BrCH2COF (MHz). Calculation was made on the PBE1PBE/6-31G(3d,3p) optimized structure. |
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Calc. |
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Expt. [1] |
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79Br |
Xaa |
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443.12 |
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442(6) |
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Xbb |
- |
135.64 |
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134(3) |
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Xcc |
- |
307.48 |
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308(3) |
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|Xab| |
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363.90 |
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364(2) |
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RMS |
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1.2 (0.40 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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311.20 |
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310(2) |
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Xyy |
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307.48 |
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308(3) |
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Xzz |
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618.68 |
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618(3) |
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ETA |
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0.0060 |
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Øz,a |
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25.75 |
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Øa,CBr |
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26.44 |
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Øz,CBr |
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0.69 |
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Table 2. Bromine nqcc's
in 81BrCH2COF (MHz). Calculation was made on the PBE1PBE/6-31G(3d,3p) optimized structure. |
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Calc. |
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Expt. [1] |
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81Br |
Xaa |
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370.27 |
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372(6) |
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Xbb |
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113.37 |
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113(3) |
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Xcc |
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256.89 |
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259(3) |
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|Xab| |
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303.99 |
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306(3) |
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RMS |
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1.6 (0.64 %) |
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RSD |
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1.38 (0.40 %) |
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Xxx |
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259.99 |
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261(3) |
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Xyy |
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256.89 |
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259(3) |
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Xzz |
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516.89 |
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520(4) |
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ETA |
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0.0060 |
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Øz,a |
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25.75 |
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Øa,CBr |
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26.44 |
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Øz,CBr |
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0.69 |
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Table 3. Bromoacetyl fluoride. Structure parameters, PBE1PBE/6-31G(3d,3p) ropt in Z-matrix format (Å and degrees). |
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Br |
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C |
1 |
R1 |
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C |
2 |
R2 |
1 |
A1 |
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O |
3 |
R3 |
2 |
A2 |
1 |
D1 |
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F |
3 |
R4 |
2 |
A3 |
1 |
D2 |
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H |
2 |
R5 |
1 |
A4 |
3 |
D3 |
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H |
2 |
R5 |
1 |
A4 |
3 |
-D3 |
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R1 = 1.9028 |
A2 = 130.05 |
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R2 = 1.5000 |
A3 = 108.36 |
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R3 = 1.1774 |
A4 = 108.86 |
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R4 = 1.3484 |
D1 = 0. |
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R5 = 1.0910 |
D2 = 180. |
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A1 = 112.85 |
D3 = 121.12 |
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| Table 4. Rotational Constants, 79BrCH2COF (MHz). |
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Calc. ropt |
Expt. [1] |
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A |
10487.3 |
10381.378(18) |
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1480.5 |
1465.139(4) |
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C |
1307.9 |
1294.484(4) |
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[1] B.P.vanEijck and V.M.Stolwijk, J.Mol.Spectrosc. 111,164(1985).
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CH3COCl |
HCOCl |
FCOCl |
FCH2COCl |
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CH3Br |
CH3CH2Br |
BrCH2COCl |
ClCH2COF |
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Table of Contents |
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Molecules/Bromine |
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BrCH2COF.html |
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Last
Modified 7 Aug 2006 |
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