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CH3CNO |
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Acetonitrile-N-Oxide
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Table 1. Nitrogen nqcc's in CH3CNO (MHz).
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Calc
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Expt/Ref
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14N |
eQq |
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0.579
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0.495 [1]
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0.490 [2]
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Table 2. CH3CNO Structure parameters, heavy atom rs [1] with CH and CCH given by MP2/aug-cc-pVTZ optimization.
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CC
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1.442(1)
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CN
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1.169(2)
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NO
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1.217(1)
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CH
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1.0886
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CCH
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110.42
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[1] H.K.Bodenseh and K.Morgenstern, Z.Naturforsch. 25 A,150(1970).
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[2] P.B.Blackburn, R.D.Brown, F.R.Burden, J.G.Crofts, and I.R.Gillard, Chem.Phys.Lett. 7(1),102(1970).
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HCNO
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Table of Contents |
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Molecules/Nitrogen |
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CH3CNO.html |
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Last
Modified 1 Sept 2014 |
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