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CH3CHBrCH3 |
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in 2-Bromopropane |
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Calculation was made here of the Br
nqcc's in 2-bromopropane on the substitution structure of Ikeda et al.
[1]. These are compared in Table 1 with the experimental nqcc's
of Meyer et al. [2]. Structure parameters are given in Table 2. |
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In Table 1, 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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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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Table 1. Bromine
nqcc's in 2-Bromopropane (MHz). Calculation was made on the molecular substitution structure of Ikeda et al. [1]. |
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Calc. |
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Expt. [2] |
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79Br |
Xaa |
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487.47 |
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479.8908(57) |
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Xbb |
- |
268.13 |
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264.9423(48) |
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Xcc |
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219.34 |
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214.9485(48) |
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|Xac| |
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175.84 |
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176.89(16) |
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RMS |
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5.38 (1.68 %) |
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RSD |
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1.58 (0.39 %) |
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Xxx |
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268.13 |
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264.9423(48) |
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Xyy |
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260.67 |
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257.3916(764) |
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Xzz |
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528.80 |
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522.3339(765) |
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ETA |
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0.0141 |
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0.01446(15) |
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Øz,a |
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13.23 |
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13.492(11) |
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Øa,CBr |
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12.60 |
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Øz,CBr |
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0.63 |
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81Br |
Xaa |
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407.33 |
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400.9616(59) |
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Xbb |
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224.01 |
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221.3304(58) |
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Xcc |
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183.31 |
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179.6312(58) |
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|Xac| |
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146.79 |
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147.93(19) |
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RMS |
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4.52 (1.69 %) |
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RSD |
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1.38 (0.40 %) |
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Xxx |
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224.01 |
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221.3304(58) |
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Xyy |
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217.78 |
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215.1496(871) |
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Xzz |
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441.80 |
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436.4800(872) |
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ETA |
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0.0141 |
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0.01416(20) |
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Øz,a |
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13.21 |
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13.501(15) |
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Øa,CBr |
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12.59 |
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Øz,CBr |
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0.63 |
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| Table 2. 2-Bromopropane. Molecular structure parameters, rs
[1] (Å and degrees,minutes). |
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C(2)Br |
1.962(6) |
| C(2)C(4) |
1.518(10) |
| C(5)C(2)C(4) |
113o16'(1o39') |
| C(4)C(2)Br |
109o15'(43') |
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| C(2)H(3) |
1.089(6) |
| C(4)C(2)H(3) |
110o20'(1o14') |
| H(3)C(2)Br |
103o57'(49') |
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| C(4)H(8) |
1.087(13) |
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C(4)H(6) |
1.100(19) |
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C(4)H(10) |
1.087(ass) |
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C(2)C(4)H(8) |
111o32'(2o11') |
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C(2)C(4)H(6) |
109o43'(2o04') |
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C(2)C(4)H(10) |
109o42'(3o28') |
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H(8)C(4)H(6) |
108o01'(2o50') |
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H(8)C(4)H(10) |
109o39'(4o04') |
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H(6)C(4)H(10) |
108o06'(6o28') |
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BrC(2)C(4)H(6) |
62o40'(1o37') |
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BrC(2)C(4)H(8) |
- 57o(1o12') |
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BrC(2)C(4)H(10) |
- 178o41'(4o21') |
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[1] C.Ikeda, T.Inagusa, and M.Hayashi, J.Mol.Spectrosc. 135,334(1989). |
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[2] M.Meyer, W.Stahl, and H.Dreizler, J.Mol. Spectrosc.
151,243(1992). |
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Ethyl Bromide |
2-Chloropropane |
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Table of Contents |
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Molecules/Bromine |
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CH32CHBr.html |
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Last
Modified 16 June 2006 |
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