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CH3NO3 |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Methyl Nitrate |
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In Table 1, 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 model for calculation of
the nqcc's. |
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Table 1. Nitrogen nqcc's in CH3NO3 (MHz). Calculation was made on the substitution molecular structure of Cox and Waring [2]. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.322 |
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0.308(16) |
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Xbb |
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0.234 |
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0.285(23) |
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Xcc |
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0.088 |
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0.023(23) |
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|Xab| |
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0.892 |
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RMS |
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0.048 (24 %) |
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RSD |
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0.030 (1.3 %) |
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| Table 3. Methyl Nitrate Structure Parameters, rs [2] (Å and degrees). NO3 structure parameters are compared with those of ClNO3 (ed+mw) and HNO3 (rs/ro). |
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CH3NO3 |
ClNO3 |
HNO3 |
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ON |
1.402 |
1.496 |
1.406 |
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NOc |
1.205 |
1.194 |
1.211 |
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NOt |
1.208 |
1.194 |
1.199 |
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ONOc |
118.10 |
118.6 |
115.88 |
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ONOt |
112.38 |
132.6 |
113.85 |
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CO |
1.437 |
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CON |
112.7 |
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CH' |
1.088 |
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CH |
1.095 |
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OCH' |
103.4 |
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OCH |
110.4 |
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[1] J.Spieckermann
and D.H.Sutter, Z.Naturforsch. 44a,1087(1989). |
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[2] A.P.Cox and S.Waring, Trans. Faraday Soc.
67,3441(1971). |
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HNO3 |
ClNO3 |
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Table of Contents |
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Molecules/Nitrogen |
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CH3NO3.html |
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Last
Modified 23 May 2003 |
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