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C7H13-NH2 |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
exo-2-Aminonorbornane |
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Calculation of the nitrogen nqcc
tensors in ss and st conformers of exo-2-aminonorbornane
was made on an ab initio
structure given by MP2/6-311++G(d,p)
optimization [1]. These are compared with the experimental
nqcc's [1] in Tables 1 and 2. |
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ss conformer
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st conformer |
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In Tables 1 and 2, 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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Table 1. Nitrogen nqcc's in the
ss conformer of
exo-2-aminonorbornane
(MHz). Calculation was made on MP2/6-311++G(d,p) optimized
structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.507 |
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2.5051(15) |
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Xbb |
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1.496 |
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1.3626(22) |
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Xcc |
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4.003 |
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3.8677(22) |
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Xab |
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0.197 |
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Xac |
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0.772 |
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Xbc |
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1.771 |
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RMS |
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0.110 (4.2 %)
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RSD |
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0.030 (1.3 %) |
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Table 2. Nitrogen nqcc's
in the st conformer of
exo-2-aminonorbornane
(MHz). Calculation was made on MP2/6-311++G(d,p) optimized
structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.554 |
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0.6163(20) |
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Xbb |
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0.225 |
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0.2795(30) |
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Xcc |
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0.328 |
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0.3368(30) |
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Xab |
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2.088 |
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Xac |
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2.472 |
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Xbc |
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2.361 |
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RMS |
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0.048 (11.6 %)
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RSD |
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0.030 (1.3 %) |
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[1] P.Écija, E.J.Cocinero,
A.Lesarri, J.Millán, F.Basterretxea, J.A.Fernández, and
F.Castaño, J.Chem.Phys. 134,164311(2011).
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CH3NH2 |
CH3CH2NH2 |
Hydrazine |
Thiourea |
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Ethylcarbamate |
Methylcarbamate |
Aniline |
Toluidine |
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Table of Contents |
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Molecules/Nitrogen |
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exo2aminonorbornane.html |
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Last
Modified 28 Oct 2012 |
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