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CH2CCCN
Radical |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in
para-CH2CCCN
Radical |
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Nitrogen nqcc's were determined in CH2CCCN
by Tang et al. [1], which authors also derived an ab initio molecular structure by
RCCSD(T)/cc-pVTZ optimization. Calculation was made here of the
nqcc's on this structure. |
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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. ETA = (Xxx - Xyy)/Xzz.
RMS is the root mean square difference between calculated and
experimental nqcc's. RSD is the residual standard deviation of
calibration of the B3PW91/6-311+G(df,pd) model for calculation of the
nqcc's, which may be taken as an estimate of the uncertainty in the
calculated nqcc's. |
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Table 1. Nitrogen nqcc's
in CH2CCCN (MHz). |
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Calc. |
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Expt. |
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14N |
Xaa(zz) |
- |
4.145 |
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4.1537(45) |
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Xbb(xx) |
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1.959 |
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1.906(32) |
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Xcc(yy) |
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2.186 |
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2.248 * |
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ETA |
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0.0547 |
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RMS |
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0.047 (1.7 %) |
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RSD |
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0.030 (1.3 %) |
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* Derived here from zero trace
condition. |
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| Table 2. CH2CCCN.
Molecular structure parameters, ropt =
RCCSD(T)/cc-pVTZ [1] (Å and degrees). |
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| C2V |
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NC(6) |
1.1706 |
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C(6)C(5) |
1.3709 |
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C(5)C(3) |
1.2345 |
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C(3)C(2) |
1.3691 |
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C(2)H |
1.0813 |
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C(3)C(2)H |
120.34 |
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| Click on image to enlarge. |
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[1] J.Tang, Y.Sumiyoshi, and Y.Endo,
ApJ 552, 409(2001). |
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W.Chen, M.C.McCarthy, M.J.Travers,
E.W.Gottlieb, M.R.Munrow, S.E.Novick, C.A.Gottlieb, and P.Thaddeus, ApJ
492,849(1998): eqQ = -4.148(4) MHz. |
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Table of Contents |
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Molecules/Nitrogen |
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CH2CCCN.html |
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Last
Modified 27 Dec 2007 |
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