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CH3CH2NC |
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Ethyl Isocyanide |
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Calculation of the nitrogen nqcc's in ethyl isocyanide was made on a structure obtained by B3P86/6-32G(3d,3p)
optimization. These are compared in Table 1 with the experimental
nqcc's of Fliege and Dreizler [1]. Structure parameters 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. The nqcc y-axis is chosen coincident with the
inertia c-axis, these are perpendicular to the molecular symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
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Table 1. Nitrogen
nqcc's in CH3CH2NC (MHz). Calculation was made on B3P86/6-31G(3d,3p) optimized structure. |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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0.290 |
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0.2532(59) |
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Xbb |
- |
0.114 |
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0.106(11) |
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Xcc |
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0.176 |
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0.148(11) |
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|Xab| |
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0.212 |
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RMS |
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0.027 (16 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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0.204 |
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Xyy |
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0.176 |
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Xzz |
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0.381 |
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ETA |
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0.0735 |
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Øz,a |
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22.98 |
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Øa,NC |
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23.19 |
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Øz,NC |
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0.20 |
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| Table 2. Molecular structure parameters, B3P86/6-31G(3d,3p) opt (Å
and degrees). |
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| H' lies in symmetry plane. |
CN |
1.1709 |
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NC(1) |
1.4208 |
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C(1)-C(2) |
1.5220 |
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C(1)H |
1.0941 |
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C(2)H' |
1.0923 |
| Z-Matrix |
C(2)H |
1.0914 |
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CNC(1) |
178.69 |
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NC(1)-C(2) |
111.79 |
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C(2)-C(1)H |
110.86 |
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C(1)-C(2)H' |
109.66 |
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C(1)-C(2)H |
110.80 |
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[1] G.Bestman and H.Dreizler, Z.Naturforsch. 37a,58(1982). |
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CH2CHNC |
CH3NC |
CF3NC |
HCCNC |
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(CH3)3CNC |
C6H5NC |
CNCN |
HNC |
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Table of Contents |
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Molecules/Nitrogen |
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CH3CH2NC.html |
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Last
Modified 3 Oct 2005 |
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