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CH2NOH
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Formaldoxime |
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In Table 1, subscripts a,b,c refer to the principal axes of the inertia
tensor, subscripts x,y,z to the principal axes of the nqcc tensor.
The nqcc y-axis is chosen coincident with the inertia c-axis, these
are perpendicular to the plane of the molecule. 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 nqcc's (percentage of
average experimental nqcc). RSD is the residual stand deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. Nitrogen nqcc's
in CH2NOH (MHz). Calculation was made on the substitution structure of Levine [2]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.930 |
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3.0002(32) |
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Xbb |
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4.651 |
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4.6900(20) |
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Xcc |
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1.721 |
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1.6898(20) |
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|Xab| |
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3.508 |
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RMS |
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0.049 (1.6 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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4.304 |
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4.360 * |
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Xyy |
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1.721 |
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1.6898 |
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Xzz |
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6.025 |
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6.050 |
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ETA |
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0.429 |
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0.411 |
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Øz,a |
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21.39 |
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21.19 |
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Øa,bi |
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2.09 |
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2.09 |
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Øz,bi** |
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23.48 |
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23.28 |
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* Calculated here from the experimental
diagonal nqcc's and the calculated off-diagonal nqcc. |
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** The z-axis makes an angle of 23.5o with the
external bisector of the CNO angle and tilts toward O.
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| Table 2. Molecular structure parameters, rs [2]. |
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CHc |
1.085 |
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CHt |
1.086 |
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CN |
1.276 |
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NO |
1.408 |
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OH |
0.956 |
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HcCN |
121.77 |
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HtCN |
115.55 |
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CNO |
110.20 |
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NOH |
102.68 |
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[1] A.Klesing and D.H.Sutter, Z.Naturforsch.
45a,817(1990). |
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[2] I.N.Levine, J.Chem.Phys. 38,2326(1963). |
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CH2NH |
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Table of Contents |
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Molecules/Nitrogen |
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CH2NOH.html |
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Last
Modified 9 June 2004 |
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