Three-Dimensional Noncovalent Interaction Network within [NpO₂Cl₄]^2- Coordination Compounds: Influence on Thermochemical and Vibrational Properties.

ABSTRACT: Noncovalent interactions (NCIs) can influence the stability and chemical properties of pentavalent and hexavalent actinyl (AnO₂^+/2+) compounds. In this work, the impact of NCIs (actinyl-hydrogen and actinyl-cation interactions) on the enthalpy of formation (ΔH_f) and vibrational features was evaluated using Np(VI) tetrachloro compounds as the model system. We calculated the ΔH_f values of these solid-state compounds through density functional theory+ thermodynamics (DFT+ T) and validated the results against experimental ΔH_f values obtained through isothermal acid calorimetry. Three structural descriptors were evaluated to develop predictors for ΔH_f, finding a strong link between ΔH_f

SUBMITTER: Rajapaksha H 

PROVIDER: S-EPMC10598792 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature