Abstract
A large study of the theoretical properties was reported in this work. The Hirshfeld surfaces analysis has confirmed that the intermolecular interactions in the crystal packing of K5[HP2Mo5O23]·10H2O (1) and [C7H7N2]2[H2P2Mo5O23]0.5·3.5H2O (2) compounds has been dominated by hydrogen bonding which makes the hydrogen atoms of polyanions, water molecules and organic cations play the most important role in the stability of crystal structures. Applying semiempirical calculations on the compounds, we get information about their reactivity. In this context, several discussions concerning the frontier molecular orbital, electron density, molecular electrostatic potential, thermodynamic properties and local ionization potential have been mentioned. Also, the molecular dynamics analysis performed on the compounds structures allows us to study the dynamics of this type of compounds.
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