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C6H10BN |
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Boron
and Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in N-Ethyl-1,2-Azaborine
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Calculation was made here of
the B and N nqcc tensors in N-ethyl-1,2-azaborine on molecular
structures given by (1) MP2/6-31+G(d,p) and (2) B3P86/6-31G(3d,3p)
optimization. Calculated and experimental [1] are compared in
Tables 1 and 2. Structure parameters are given here in Z-matrix format. Rotational constants are compared in
Table 3. |
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In Tables 1 and 2,
subscripts a,b,c refer to the
principal axes of the inertia tensor; x,y,z to the principal axes
of the nqcc tensor. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experiment diagonal nqcc's (percent
of average magnitude of experimental nqcc's). RSD is the
calibration residual
standard deviation of
the model for calculation of the nqcc's. |
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Table 1. 11B
nqcc's in N-Ethyl-1,2-Azaborine
(MHz). Calculation was made on (1) MP2/6-31+G(d,p) and (2) B3P86/6-31G(3d,3p) optimized molecular structures. |
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Calc (1) |
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Calc (2) |
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Expt [1] |
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Xaa |
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1.777
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1.819 |
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1.819(13) |
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Xbb - Xcc |
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3.839
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3.838
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3.398(4)
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Xbb |
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1.031
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1.009 |
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0.790 *
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Xcc |
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2.808
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2.829 |
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2.609 *
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Xab |
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0.606
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0.561
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Xac |
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0.978
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0.974
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Xbc |
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0.076
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0.087
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RMS |
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0.182 (10.5 %)
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0.180(10.3 %)
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RSD |
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0.046 (2.1 %) |
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0.046 (2.1 %) |
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Xxx |
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0.733 |
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0.755 |
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Xyy |
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2.275 |
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2.270 |
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Xzz |
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3.009
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3.025
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ETA |
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0.512 |
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0.501 |
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* Calculated here from experimental Xaa and Xbb - Xcc.
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Table 2. 14N
nqcc's in N-Ethyl-1,2-Azaborine
(MHz). Calculation was made on (1) MP2/6-31+G(d,p) and (2) B3P86/6-31G(3d,3p) optimized molecular structures. |
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Calc (1) |
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Calc (2) |
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Expt [1] |
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Xaa |
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1.218
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1.236
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1.254(12) |
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Xbb - Xcc |
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1.056
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0.951
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0.6624(40)
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Xbb |
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0.081
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0.142
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0.296 *
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Xcc |
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1.137
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1.093
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0.958 *
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Xab |
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1.079
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1.067
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Xac |
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0.398
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0.432
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Xbc |
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0.212
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0.209
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RMS |
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0.163 (19.5 %)
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0.119 (14.2 %)
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RSD |
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0.030 (1.3 %) |
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0.030 (1.3 %) |
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Xxx |
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0.691
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0.723 |
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Xyy |
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1.204
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1.172 |
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Xzz |
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1.895
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1.894 |
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ETA |
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0.271
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0.237 |
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* Calculated here from experimental Xaa and Xbb - Xcc. |
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| Table
3. N-Ethyl-1,2-Azaborine Rotational Constants (MHz). (1)
MP2/6-31+G(d,p) and (2) B3P86/6-31G(3d,3p) optimized molecular
structures. |
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ropt(1) |
ropt(2) |
Expt [1] |
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A |
4467.3
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4531.6
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4477.9874(43)
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B |
1494.8
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1495.8
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1490.5083(7)
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C |
1233.4
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1235.4
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1230.6728(6)
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[1] C.Tanjaroon,
A.Daly, A.J.V.Marwitz, S.-Y.Liu, and S.G.Kukolich, J.Chem.Phys.
131,224312(2009). |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Boron |
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NEthyl12Azaborine.html |
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Last
Modified 7 Oct 2013 |
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