Abstract
The possible products (CeXF3, XCeF3, FXCeF2 and F2XceF, X = N, P and As) formed by Ce atom reacting with XF3 were studied by ab initio methods, and the bonding properties of these molecules were studied by atoms-in-molecule (AIM), Fuzzy bond order (FBO), natural population analysis (NPA) and Pipek-Mezey localized orbital methods. For CeXF3, the thermodynamic stability of nitride is the lowest, followed by arsenide, while that of phosphide is the highest. However, the case of other compounds (XCeF3, FXCeF2 and F2XCeF) is the opposite of CeXF3. The AIM results indicate that most of XCe, XF and CeF bonds exhibit mainly closed-shell interaction characteristics and also have partial covalent characteristics. The CeF1 (or F2) bond in F2XCeF shows closed-shell interaction characteristics due to the agnostic interaction, and the stability of the XCeF1 (or F2) ring is weak because the BCP is closed to the RCP.
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