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NaCN |
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Nitrogen and Sodium |
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Nuclear
Quadrupole Coupling Constants |
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in Sodium Cyanide |
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Sodium cyanide is a floppy molecule. Thus, the
nqcc's measured in the ground rotational state, but with large amplitude
vibrational motion, and the nqcc's calculated on a rigid molecular structure
cannot be expected to agree very well. Nevertheless, we have undertaken
calculation of the nitrogen and sodium nqcc's in NaCN on the effective
structure derived by van Vaals et al. [1]. The results are compared with
the experimental nqcc's in Tables 1 and 2. Structure parameters are
given in Table 3. |
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Table 1. Nitrogen nqcc's in NaCN (MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xaa |
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2.299 |
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2.148(4) |
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Xbb |
- |
4.273 |
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4.142(5) |
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Xcc |
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1.974 |
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1.994 * |
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|Xab| |
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0.682 |
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RMS |
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0.116 (4.2 %) |
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RSD |
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0.030 (1.3 %) |
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Xxx |
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2.369 |
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2.225(7) |
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Xyy |
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1.974 |
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1.994 |
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Xzz |
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4.343 |
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4.219(9) |
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ETA |
- |
0.091 |
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0.055(4) |
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Øz,a |
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84.13 |
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83.7(10) |
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Øa,CN |
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82.68 |
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Øz,CN |
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1.45 |
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1.0(3) |
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* Calculated here from zero trace condition. |
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Table 2. Sodium nqcc's in NaCN (MHz). |
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Calc. |
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Expt. [1] |
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23Na |
Xaa |
-
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5.438 |
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5.344(5) |
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Xbb |
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2.464 |
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2.398(7) |
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Xcc |
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2.973 |
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2.946 * |
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|Xab| |
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0.601 |
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RMS |
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0.068 (1.9 %) |
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RSD |
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0.049 (1.1 %) |
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Xxx |
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2.510 |
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2.429(10) |
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Xyy |
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2.973 |
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2.946 |
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Xzz |
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5.483 |
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5.375(9) |
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ETA |
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0.084 |
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0.096(4) |
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Øz,a |
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4.32 |
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3.6(8) |
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Øa,CN |
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82.68 |
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Øz,CN |
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87.00 |
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86.3(8) |
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| Table 3.
Molecular Structure [1]. T
- Shaped |
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ro
(Å) |
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CN |
1.169(3) |
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NaC |
2.716(9) |
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NaN |
2.549(9) |
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[1] J.J.vanVaals, W.LeoMeerts, and A.Dymanus, Chem.Phys.
86,147 (1984). |
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CN Anion |
KCN |
LiNC |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Sodium |
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NaCN.html |
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Last
Modified 6 Dec 2004 |
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