Microsolvation and Temperature Dependance of the [Be(CH ₃ OH) ₈ ] ²⁺ Cluster in the Gas Phase

The structural, energetic, and spectroscopic properties of the [Be(CH ₃ OH) 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 Be ²⁺ in methanol was evaluated to be 0.566 Å, providing further insight into its solvation and coordination behavior.