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C3NH5O |
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in
2-Azetidinone
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Calculation of the
nitrogen nqcc tensor in 2-azetidinone was made here on the ab initio re and partial
rs molecular structures of Demyk et al. [1].
These are
compared with the
experimental nqcc's [1] in Table 1. Structure parameters are
compared 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.
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
(percent of average absolute experimental nqcc). RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd)
model for calculation of nitrogen nqcc's. |
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Table 1. 14N nqcc's in
2-Azetidinone (MHz). Calculation was made on the re
and rs structures of Demyk et al. [1]. |
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Calc. / re |
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Calc. / rs |
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Expt. [1] |
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Xaa |
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2.185 |
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2.216 |
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2.2174(16) |
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Xbb |
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2.001 |
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1.856 |
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1.9128(19) |
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Xcc |
- |
4.186 |
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4.072 |
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4.1302(19) |
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|Xab| |
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0.357 |
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0.396 |
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RMS |
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0.063 (2.3 %) |
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0.047 (1.7 %) |
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RSD |
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0.030 (1.3 %) |
0.030 (1.3 %) |
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Xxx |
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1.724 |
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1.601 |
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Xyy |
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2.461 |
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2.471 |
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Xzz |
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4.186 |
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4.072 |
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ETA |
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0.176 |
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0.214 |
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Øy,a |
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37.79 |
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32.76 |
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Øa,NH |
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84.16 |
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83.43 |
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Øy,NH |
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46.37 |
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50.66 |
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| Table 2. 2-Azetidinone.
Molecular structure parameters (Å and
degrees). The substitution structure rs is here
complemented with CH2 bond lengths and angles given by
MP2/6-31G(d,p) optimization. * MP2 value. |
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| Point Group: Cs |
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re [1] |
rs [1] |
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NC(2) |
1.370 |
1.353(26) |
| C(2)C(3) |
1.540 |
1.554(25) |
| C(3)C(4) |
1.549 |
1.546(13) |
| C(4)N |
1.464 |
1.476(11) |
| C(2)=O |
1.201 |
1.209(3) |
| N(1)H(6) |
1.005 |
0.986(3) |
| C(3)H(7) |
1.086 |
1.0875 * |
| C(4)H(8) |
1.088 |
1.0899 * |
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NC(2)C(3) |
91.12 |
91.7(2) |
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C(2)C(3)C(4) |
85.81 |
85.2(10) |
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C(3)C(4)N |
87.32 |
87.5(2) |
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C(4)NC(2) |
95.77 |
95.6(12) |
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C(4)NH |
132.85 |
132.2(7) |
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C(3)C(2)O |
136.05 |
136.7(22) |
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C(2)C(3)H(7) |
113.84 |
114.06 * |
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NC(4)H(8) |
113.94 |
114.04 * |
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H(7)C(3)C(2)O |
- 63.92 |
- 63.76 * |
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H(8)C(4)NH(6) |
63.86 |
63.62 * |
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[1] K.Demyk, D.Petitprez, J.Demaison,
H.Møllendal, and G.Wlodarczak, PCCP 5,5038(2003).
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Table of Contents |
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Molecules/Nitrogen |
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2azetidinone.html |
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Last
Modified 23 Jan 2006 |
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