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CH3CH2-O-C(=O)NH2
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Ethyl Carbamate (urethane)
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Nitrogen nqcc's in
urethane were
determined by Motiyenko et al. [1]. Here, calculation was made of
the nqcc's on a structure given by MP2/6-311+G(3df,3pd) optimization. Calculated and experimental nqcc's
are compared in Table 1. Structure parameters are given here in Z-matrix format. Rotational constants and dipole moments are given in Table 2.
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In Table 1, RMS is the root mean square difference
between calculated and experimental diagonal nqcc's (percentage of the
average of the magnitudes of the experimental nqcc's). RSD is the
calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model
for calculation of the nitrogen nqcc's. |
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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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Table 1. Nitrogen
nqcc's in Urethane (MHz).
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.099 |
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2.1171(13) |
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Xbb |
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2.159 |
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2.1665(29) |
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Xcc |
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4.258 |
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4.2836(16) |
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Xab
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0.235 |
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Xac
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0.542 |
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Xbc
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0.675 |
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RMS |
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0.018 (0.64 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.892 |
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Xyy |
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2.477 |
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Xzz |
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4.370 |
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ETA |
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0.134 |
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Table
2. Urethane. Rotational constants (MHz) and dipole moments
(D). Dipole moments were calculated at B3PW91/6-311+G(df,pd)
level of theory on the MP2/6-311+G(3df,3pd) optimized structure.
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Calc. ropt |
Expt. [1.2]
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A |
9011.1 |
8989.50716(13) [1]
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B |
2152.8 |
2136.621922(25) |
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C |
1777.1 |
1766.526154(25) |
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|µa|
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0.61
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0.5857(20) [2]
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|µb| |
2.33
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2.2579(21)
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|µc| |
0.66
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---
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[1] R.A.Moyiyenko,
M.Goubet, J.Habinshuti, T.H.Huet, E.A.Alekseev, P.Asselin, and
P.Soulard, 62nd OSU International Symposium on Molecular Spectroscopy,
2007, Abstract WG14.
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[2] A. Kraśnicki, Ph.D Dissertation, Institute of Physics, Polish Academy of Sciences, Warszawa, Poland 2011.
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K.M.Marstokk and H.M.Møllendal, Acta Chem.Scand. 53,329(1999).
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Urethane II
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Methylcarbamate
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Table of Contents |
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Molecules/Nitrogen |
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urethane_I.html |
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Last
Modified 16 Feb 2012
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