Cation dinitrogen complexes [N(2)...X...N(2)]+, X+=H+, Li+, Na+, Be(2+), Mg(2+).

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Inorganic Chemistry

Background:

• Dinitrogen (N2) is a crucial molecule in various chemical processes.
• Understanding cation-N2 interactions is vital for catalysis and atmospheric chemistry.
• Previous studies have explored simple cation-N2 interactions, but systematic investigations are limited.

Purpose of the Study:

• To computationally investigate the complexes formed between five cations (H+, Li+, Na+, Be2+, Mg2+) and dinitrogen molecules.
• To determine the energetic, geometric, and electronic properties of these complexes.
• To analyze the charge distribution, energy, and volume within these complexes using the Atoms in Molecules (AIM) methodology.

Main Methods:

• Ab initio calculations were performed using the MP2/6-311++G(d,p) level of theory.
• Geometries and interaction energies of the complexes were optimized.
• Absolute shielding values were calculated using the GIAO method.
• Atoms in Molecules (AIM) theory was applied for detailed analysis.

Main Results:

• The study determined the stable structures and binding energies for complexes of H+, Li+, Na+, Be2+, and Mg2+ with up to four N2 molecules.
• Geometrical parameters, such as bond lengths and angles, were analyzed for all calculated complexes.
• Chemical shielding (GIAO) and AIM analyses provided insights into charge transfer and electron distribution within the complexes.

Conclusions:

• The computational results provide a detailed understanding of the interactions between simple cations and dinitrogen.
• The study highlights the influence of cation charge and size on the resulting complex properties.
• These findings contribute to the fundamental knowledge of non-covalent interactions involving dinitrogen.