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Distribution of Charge on the Azide Ion in NaN3

1966; American Institute of Physics; Volume: 44; Issue: 5 Linguagem: Inglês

10.1063/1.1726983

1520-9032

Ian D. Campbell, C. K. Coogan,

Thermal and Kinetic Analysis

The NMR spectrum of powdered NaN3 has been observed at room temperature and below. From this result the distribution of charge on the azide (N3−) ion, based on a simple point-charge model can be deduced to be −0.857e on the outer nitrogen atoms and +0.714e on the central nitrogen atom. This is to be compared with a previous theoretical estimate based on a molecular orbital approach of −0.83e on each of the outer nitrogen atoms. Using this ``experimental'' value for the charge distribution the lattice energy of NaN3 has been calculated on a term-by-term basis, yielding 178.2 kcal/mole, as compared with the experimental value of 175 kcal/mole, derived from the heat of hydration.