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BF2OH
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Boron |
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Nuclear
Quadrupole Coupling Constants |
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in Hydroxydifluoroborane |
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Calculation of the boron nqcc's in
hydroxydifluoroborane was made on the partial substitution molecular
structure of Takeo and Curl [2], on the equilibrium structure of
Breidung et al. [3], and on the semi-experimental equilibrium structure of Vogt et al. [3]. These are compared in Table 1 with
the experimental nqcc's of Vormann and Dreizler [1]. Structure
parameters are compared in Table 2. |
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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. |
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RMS is the root measn square
difference between calculated and experimental diagonal nqcc. RSD
is the residual standard deviation of the calibration of the
computional model for calculation of the nqcc's. |
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Table 1. 11B nqcc's
in BF2OH (MHz). Calculation was made on the partial rs [2], re [3] and reSE [4] structures.
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Calc/rs |
Calc/re |
Calc/reSE |
Expt [1]
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Xaa |
-1.408 |
-1.390 |
-1.382
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-1.477(5) |
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Xbb |
-1.192 |
-1.211 |
-1.217
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-1.195(6) |
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Xcc |
2.600 |
2.601 |
2.599
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2.672(6) |
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|Xab|
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0.442 |
0.441 |
0.451
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0.479(34) |
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RMS
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0.058 (3.3 %) |
0.066 (3.7 %) |
0.070 (3.9 %)
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RSD
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0.046 (2.1 %) |
0.046 (2.1 %) |
0.046 (2.1 %)
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Xxx |
-0.845 |
-0.850 |
-0.842
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-0.837(50) |
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Xyy |
2.600 |
2.601 |
2.599
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2.672(6) |
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Xzz |
-1.755 |
-1.751 |
-1.758
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-1.835(50) |
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Øz,a |
38.12 |
39.26 |
39.82
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Øa,BO |
49.22 |
51.33 |
51.74
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Øz,BO |
11.09
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12.06 |
11.92
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| Table 2. Molecular structure parameters (Å
and degrees). |
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rs [2] | re [3] |
reSE [4]
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BO |
1.34 | 1.3448 |
1.3426(3)
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OH |
0.94 | 0.9574 |
0.9581(6)
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BFc |
1.32 (assumed) | 1.3229 |
1.3239(2)
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BFt |
1.32 (assumed) | 1.3129 |
1.3139(2)
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BOH |
114.1 | 113.14 |
113.09(4)
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FcBO |
122.8 | 122.25 |
122.32(2)
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FBF |
118 | 118.36 |
118.22(3)
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[1] K.Vormann and H.Dreizler, Z.Naturforsch. 44a,1191(1989). |
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[2] H.Takeo and R.F.Curl, J.Chem.Phys. 56,4314(1972). |
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[3] J.Breidung, J.Demaison, J.-F.D'Eu, L.Margulès,
D.Collet, E.B.Mkadmi, A.Perrin, and W.Thiel, J.Mol.Spectrosc. 228,7(2004). |
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[4] N.Vogt, J.Demaison, H.D.Rudolph, A.Perrin, PCCP 17,30440(2015).
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BHF(OH) |
BH(OH)2 |
BH2OH |
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Table of Contents |
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Molecules/Boron |
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BF2OH.html |
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Last
Modified 31 Dec 2017 |
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