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CH3SeCN |
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Methyl Selenocyanate |
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Table 1. Nitrogen
nqcc's in CH3SeCN (MHz). Calculation was made on the rs structure of Sakaizumi et al. [1]. |
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Calc. |
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Expt. |
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14N |
Xaa |
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3.752 |
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Xbb |
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2.531 |
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Xcc |
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1.221 |
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|Xab| |
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1.574 |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.904 |
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Xyy |
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1.221 |
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Xzz |
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4.125 |
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ETA |
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0.408 |
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Øz,a |
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13.30 |
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Øa,CN |
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13.04 |
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Øz,CN |
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0.26 |
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| Table 2. CH3SeCN Molecular structure parameters rs
[1] (Å and degrees minutes). |
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C(4)H(5) |
1.073(4) |
| C(4)H(6,7) |
1.083(6) |
| C(4)Se |
1.954(7) |
| SeC(2) |
1.836(11) |
| C(2)N |
1.162(9) |
| H(5)C(4)H(6,7) |
110.6(6) |
| H(6)C(4)H(7) |
111.4(3) |
| H(5)C(4)Se |
105.4(5) |
| H(6,7)C(4)Se |
109.3(6) |
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C(4)SeC(2) |
96.0(11) |
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SeC(2)N |
179.3(15) |
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| Table 3. CH3SeCN Atomic Substitution Coordinates [1]. |
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a (Å) |
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b (Å) |
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c (Å) |
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Se |
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0.4289(29) |
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0.3611(34) |
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0.0 |
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C(2) |
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1.3543(13) |
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0.0775(237) |
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0.0 |
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N |
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2.4860(7) |
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0.3422(57) |
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0.0 |
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C(4) |
- |
1.0898(27) |
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1.4779(20) |
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0.0 |
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H(5) |
- |
2.1596(8) |
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1.3958(13) |
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0.0 |
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H(6,7) |
- |
0.7462(30) |
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1.9820(12) |
± |
0.8946(29) |
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[1] T.Sakaizumi, M.Obata, K.Takahashi, E.Sakaki, Y.Takeuchi, O.Ohashi, and I.Yamaguchi, Bull.Chem.Soc.Jpn. 59,3791(1986). |
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CH3SCN |
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Table of Contents |
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Molecules/Nitrogen |
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CH3SeCN.html |
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Last
Modified 6 Nov 2008 |
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