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Updated: Oct 27, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Microsolvation and Temperature Dependance of the [Be(CH3OH)8]2+ Cluster in the Gas Phase
Awatef Hattab1,2, Alhadji Malloum3,4, Jeanet Conradie3
1Laboratoire de Spectroscopie Atomique Moléculaire et Applications, Faculté des Sciences de Tunis, Université de Tunis El Manar, Tunis, Tunisie.
Abstract:
The structural, energetic, and spectroscopic properties of the [Be(CH3OH)8]2+ cluster were investigated in the gas phase using the MP2/6-311++G** level of theory. Thermal analyses performed over the temperature range of 25-400 K reveal that the cluster stability is primarily governed by strong Be─O interactions forming a compact first solvation shell, while a network of O─H···O hydrogen bonds strongly stabilizes the second solvation shell. Topological analysis based on the Quantum Theory of Atoms in Molecules (QTAIM) confirms the coexistence of coordinate Be─O bonds and hydrogen-bonding interactions, whose cooperative interplay ensures both the structural rigidity and the energetic stability of the solvated complex. The ionic radius of Be2+ in methanol was evaluated to be 0.566 Å, providing further insight into its solvation and coordination behavior.
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