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On the Interactions of Sodium with Ammonia

Author Affiliations

  • 1Laboratoire de Chimie Analytique, de Radiochimie et d’Electrochimie (LACARE), UFR/SEA 03 BP 7021 Université de Ouagadougou, BURKINA FASO

Res.J.chem.sci., Volume 3, Issue (10), Pages 73-80, October,18 (2013)


The interactions of sodium with ammonia in the gas phase are investigated. The optimized equilibrium geometries obtained at the DFT/B3LYP level using the 6-31G(d,p) basis set show that stable compounds Na(NH3)4 and Na(NH3)5 may result with respective dissociation energies of 42.5 and 48.0 kcal.mol-1 relative to their fragments Na and NH3. Upon addition of diffuse functions on Na and N, one gets 33.2 kcal.mol-1 for Na(NH3)4. The nature of the interactions was studied by NBO analysis through calculation of the second order perturbation energy. This showed that the most stabilizing interactions involve the donation of charge from the lone pairs of the ligands to Rydberg orbitals of Na and back-donation of charge from the singly occupied orbital of Na to the Rydberg orbitals of N and H and to the s*N-H. An occupation of the s*N-H and of the Rydberg orbitals of N and H by the odd electron of Na is therefore observed, which places its electron density near the positions of these nuclei. The calculated small Wiberg bond indices and the van der Waals penetration distance are in accord with a non-covalent type of interactions of the kind Lewis acid-Lewis base.


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