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[Be(NH3)16][2] + Microsolvation: Structure, Energetics, and Temperature Effects.

Awatef Hattab1,2, Alhadji Malloum3,4, Jeanet Conradie3

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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|November 3, 2025
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Summary

The study investigates the [Be(NH3)16]2+ cluster, revealing strong electrostatic interactions and hydrogen bonds that stabilize its structure. These findings highlight the crucial role of noncovalent interactions in cluster stability.

Keywords:
Gibbs energiesMP2binding energiesclustertemperature dependence

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Beryllium ion (Be2+) coordination chemistry is crucial for understanding ion-ligand interactions.
  • Ammonia (NH3) is a fundamental ligand in coordination chemistry, with its interactions with metal cations being extensively studied.
  • Gas-phase clusters provide a simplified model for studying solvation and noncovalent interactions.

Purpose of the Study:

  • To investigate the gas-phase structural, energetic, and thermal properties of the [Be(NH3)16]2+ cluster.
  • To elucidate the role of electrostatic interactions and ligand arrangement in cluster stability.
  • To analyze the cooperative effects of Be2+-N coordination and N-H...N hydrogen bonds.

Main Methods:

  • * Ab initio calculations using the MP2/6-311++G** level of theory.
  • * Analysis of isomer stability based on electrostatic interactions and ligand spatial arrangement.
  • * Quantum Theory of Atoms in Molecules (QTAIM) analysis to characterize bonding.

Main Results:

  • * The [Be(NH3)16]2+ cluster exhibits strong binding, with an asymptotic binding energy of -32.2 kcal/mol.
  • * A compact and stable first solvation shell is observed, with weaker secondary interactions.
  • * Temperature-dependent studies show entropy plays a key role in thermal stabilization.
  • * QTAIM analysis confirms the presence of Be2+-N coordination bonds and N-H...N hydrogen bonds.

Conclusions:

  • * Cooperative noncovalent interactions, including Be2+-N coordination and N-H...N hydrogen bonds, significantly enhance the stability of the [Be(NH3)16]2+ cluster.
  • * The findings provide insights into the fundamental principles governing ion-ligand interactions in gas-phase clusters.
  • * This study contributes to a deeper understanding of solvation phenomena and the factors influencing cluster formation and stability.