Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

The nature of chemical bonding in actinide compounds (molecular complexes and materials) remains elusive many respects. A thorough analysis their electron charge distribution can prove decisive elucidating trends oxidation states along the series. However, accurate determination robust density pose several challenges from both experimental theoretical perspectives. Significant advances have recently been made on reconstruction topological materials [Gianopoulos et al. IUCrJ, 2019, 6, 895]. Here, we discuss complementary side, which allow for quantum-mechanical simulations bulk. In particular, extension Topond software implementing Bader’s quantum theory atoms molecules crystals (QTAIMAC) to f- g-type basis functions is introduced, allows an effective study lanthanides actinides bulk vacuo, same grounds. Chemical tetraphenyl phosphate uranium hexafluoride cocrystal [PPh4+][UF6–] investigated, whose available comparison. Crystal packing effects are quantified discussed. methodology presented here reproducing all subtle features topology Laplacian density. Such a remarkable qualitative quantitative agreement represents strong mutual validation approaches—experimental computational—for compounds.