Three-Dimensional Noncovalent Interaction Network within [NpOCl] Coordination Compounds: Influence on Thermochemical and Vibrational Properties.

Noncovalent interactions (NCIs) can influence the stability and chemical properties of pentavalent and hexavalent actinyl (AnO) compounds. In this work, the impact of NCIs (actinyl-hydrogen and actinyl-cation interactions) on the enthalpy of formation (Δ) and vibrational features was evaluated using Np(VI) tetrachloro compounds as the model system. We calculated the Δ values of these solid-state compounds through density functional theory+ thermodynamics (DFT+ T) and validated the results against experimental Δ values obtained through isothermal acid calorimetry.