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H3C-CC-CC-CN
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Nitrogen
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Nuclear
Quadrupole Coupling Constants |
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in Methylcyanodiacetylene |
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Calculation of the nitrogen
nqcc in methylcyanodiacetylene was made on a molecular structures rc(1) and rc(2) derived
ab initio
as discussed below. Calculated and experimental
nqcc's [1] are compared in Table 1. Structure
parameters are given in Table 2, rotational constants in Table 3. |
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Table 1. 14N
nqcc's in methylcyanodiacetylene (MHz). Calculation was
made on the rc(1) and rc(2) structures given below in Table 2. |
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Calc. rc(1) |
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Calc. rc(2) |
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Expt. [1] |
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Xzz |
- |
4.246 |
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4.239 |
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4.25(3) |
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| Table 2. Methylcyanodiacetylene (C3V). Molecular structure
parameters, rc (Å and degrees). |
| rc(1): For calculation of the CH, C-C, and C=C bond lengths, see here. For calculation of the CC triple bonds, see here. HCC angles are those given by MP2/6-311+G(d,p) optimization. |
| rc(2): MP2/aug-cc-pVTZ(G03) optimization with corrected bond lends. See here. |
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rc(1) |
rc(2) |
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| NC(9) |
1.1620 |
1.1629 |
| C(9)C(8) |
1.3685 |
1.3679 |
| C(8)C(7) |
1.2234 |
1.2160 |
| C(7)C(6) |
1.3630 |
1.3616 |
| C(6)C(3) |
1.2200 |
1.2124 |
| C(3)C(2) |
1.4550 |
1.4535 |
| C(2)H |
1.090 |
1.0894 |
| C(3)C(2)H |
110.44 |
110.46 |
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| Click on image to enlarge. |
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| Table 3. Methylcyanodiacetylene. Rotational Constants
(MHz). |
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Calc. rc(1) |
Calc. rc(2) |
Expt. [1] |
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A |
160 241.9 |
160 449.4 |
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B |
773.7 |
777.7 |
778.03974(4) |
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[1] W.Chen, J.-U.Grabow, M.J.Travers, M.R.Munrow, S.E.Novick, M.C.McCarthy, and P.Thaddeus, J.Mol.Spectrosc. 192,1(1998). |
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H2C=CHCN
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Vinylcyanoacetylene
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t-Cyanovinylacetylene
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HCCCN |
Vinylcyanodiacetylene |
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Table of Contents |
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Molecules/Nitrogen |
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CH3CCCCCN.html |
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Last
Modified 9 Nov 2007 |
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