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H2NCH=CHCN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Z-3-Amino-2-propenenitrile
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14N nqcc's, both amino and cyano, in H2NCH=CHCN were determined by Askeland et al. [1]. |
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Calculation of the nqcc's was made here on a structure given by MP2/aug-cc-pVTZ(G03) optimization with corrected C=C, C-C, and CN bond lengths (~ re). These are
compared with the experimental nqcc's in Tables 1 and 2.
Structure parameters are given in Table 3, rotational constants in Table 4. |
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In Tables 1 and 2, 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. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. |
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RMS is the root mean square
difference between calculated and experimental nqcc's (percentage of
average experimental nqcc). 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. Cyano nitrogen nqcc's H2NCH=CHCN (MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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1.374 |
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1.4917(21) |
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Xbb |
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0.035 |
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0.0727 |
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Xcc |
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1.409 |
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1.5644(24) |
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|Xab| |
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3.283 * |
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|Xac| |
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0.050 |
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|Xbc| |
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0.018 |
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RMS |
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0.115 (11 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.648 |
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Xyy |
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1.407 |
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Xzz |
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4.055 |
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ETA |
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0.306 |
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Øz,CN |
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1.08 |
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* The algebraic sign of the product XabXacXbc is positive. |
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Table 2. Amino nitrogen nqcc's H2NCH=CHCN (MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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1.767 |
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1.7262(18) |
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Xbb |
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2.226 |
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2.3329 |
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Xcc |
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3.994 |
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4.0591(17) |
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|Xab| |
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0.084 * |
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|Xac| |
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0.673 |
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|Xbc| |
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0.610 |
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RMS |
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0.076 (2.8 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.797 |
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Xyy |
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2.330 |
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Xzz |
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4.127 |
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ETA |
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0.129 |
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* The algebraic sign of the product XabXacXbc is positive. |
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| Table 3. H2NCH=CHCN. Heavy atom molecular structure parameters (Å
and degrees). Complete structure is given here in Z-matrix format. |
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Point Group C1 |
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N(1)C(2) |
1.3608 |
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C(2)=C(3) |
1.3454 |
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C(3)C(4) |
1.4198 |
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C(4)N(5) |
1.1595 |
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N(1)C(2)C(3) |
125.05 |
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C(2)C(3)C(4) |
119.29 |
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C(3)C(4)N(5) |
175.50 |
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Click on image to enlarge. |
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| Table 4. H2NCH=CHCN. Rotional Constants (MHz). |
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Calc. |
Expt. [1] |
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A |
12554.0 |
12583. 056(35) |
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B |
3820.0 |
3766.1252(51) |
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C |
2931.6 |
2896.3784(28) |
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[1] E.Askeland,
H.Møllendal, E.Uggerud, J.-C.Guillemin, J.-R. Aviles Moreno,
J.Demaison, and T.R.Huet, J.Phys.Chem. A 110,12572(2006).
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Table of Contents |
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Molecules/Nitrogen |
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cH2NHCCHCN.html |
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Last
Modified 22 April 2008 |
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