Enhanced 5f-δ bonding in [U(C7H7)2]-: C K-edge XAS, magnetism, and ab initio calculations.

Yusen QiaoGaurab GangulyCorwin H BoothJacob A BransonAlexander S DitterDaniel J LussierLiane M MoreauDominic R RussoDumitru-Claudiu Sergentu David K ShuhTaoxiang SunJochen Autschbach Stefan G Minasian

Published in: Chemical communications (Cambridge, England) (2021)

5f covalency in [U(C7H7)2]- was probed with carbon K-edge X-ray absorption spectroscopy (XAS) and electronic structure theory. The results revealed U 5f orbital participation in δ-bonding in both the ground- and core-excited states; additional 5f ϕ-mixing is observed in the core-excited states. Comparisons with U(C8H8)2 show greater δ-covalency for [U(C7H7)2]-.

Keyphrases

high resolution
molecular dynamics simulations
density functional theory
energy transfer
molecular dynamics
physical activity
single cell
electron transfer
computed tomography
monte carlo
mass spectrometry