The molecules of UFn (n = 1 -6) have been optimized by PBE0 in combination with SARC basis set for Uranium. The scalar relativistic Hamiltonian DKH was employed for the calculations. The optimized geometry of UF5 is shown in Fig.1. For all of these calculations the Orca 5 program package was used. The optimized structures have been analyzed by using Multiwfn 3.8. For n=1 to 3, some systematic variations for the calculated quantities were obtained. The electron densities calculated at the bond critical points within the QTAIM shows increasing tendency as the number of F atom decreases. As a result of bond order analysis, LBO and IBSI values obtained show a consistent trend with BDE values reported earlier. Molecular Surface Analysis was also performed and some related quantities were obtained. Molecular polarity index increases as the number of bonds increases. NBO analysis was done to obtain bonding properties by NBO 6.0 implemented in Jagauar 11.

QTAIM, bond order and molecular surface analysis of UFn (n=1-6)

ACS Spring 2022

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