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HCOCN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Formyl Cyanide |
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Calculation was made of the nitrogen
nqcc's in formyl cyanide on a structure derived here ab initio with
offsets [1-3]. These calculated nqcc's are compared with the experimental
values [4] in Table 1. Structure parameters are given in Table 2. |
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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. 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 stand deviation
of calibration of the B3PW91/6-311+G(df,pd) model for calculation of
the nqcc's. |
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Table 1. Nitrogen nqcc's
in HCOCN (MHz). |
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Calc. |
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Expt. [4] |
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14N |
Xaa |
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4.414 |
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4.330(19) |
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Xbb |
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1.410 |
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1.531(14) |
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Xcc |
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3.004 |
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2.799(29) |
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|Xab| |
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1.535 |
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RMS |
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0.146 (5.0 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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1.790 |
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Xyy |
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3.004 |
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Xzz |
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4.794 |
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ETA |
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0.253 |
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Øz,a |
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76.10 |
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Øa,CN |
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76.53 |
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Øz,CN |
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0.43 |
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| Table 2. Molecular structure
parameters (Å and degrees). |
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CH |
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1.097 |
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CO |
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1.206 |
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CC |
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1.471 |
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CN |
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1.157 |
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HCO |
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123.11 |
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HCC |
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114.82 |
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CCN |
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178.75 |
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[1] J.Demaison, J.Cosléou, R.Bocquet,
and A.G.Lesarri, J.Mol.Spectrosc. 167,400(1994). |
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[2] J.Demaison and G.Wlodarczak, Structural
Chem. 5,57(1994). |
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[3] J.Demaison, G.Wlodarczak, H.Rück,
K.H.Wiedenmann, and H.D.Rudolph, J.Mol.Struct. 376,399(1996). |
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[4] M.Bogey, C.Demuynck, J.L.Destombes, Yo.Vallee,
and J.L.Ripoll, J.Mol.Spectrosc. 172,344(1995). |
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CH3COCN |
HCOCl |
CH3COCl |
CH3CDO |
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Table of Contents |
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Molecules/Nitrogen |
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HCOCN.html |
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Last
Modified 18 Oct 2004 |
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