Correction: The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.

Correction for 'The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study' by W. W. Lukens , , 2016, , 11508-11521, https://doi.

Machine Learning Mapping Approach for Computing Spin Relaxation Dynamics.

In this work, a machine learning mapping approach for predicting the properties of atomistic systems is reported. Within this approach, the atomic orbital overlap, density, or Kohn-Sham (KS) Fock matrix elements obtained at a low level of theory such as extended tight-binding have been used as input features to predict the electric field gradient (EFG) tensors at a higher level of theory such as those obtained with hybrid functionals. It is shown that the machine-learning-predicted EFG tensors can be used to compute spin relaxation rates of several ions in aqueous solutions.

Slow Magnetic Relaxation in a Californium Complex.

We report the synthesis and characterization of the macrocyclic californium derivative Na[Cf(HO)(DOTA)] (DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate), , which was studied in comparison to its dysprosium counterpart, Na[Dy(HO)(DOTA)], . Divergent spectroscopic and magnetic behaviors were observed between and . Based upon spectroscopic measurements, we propose that accessible 5f → 6d transitions (potentially operating in tandem with charge-transfer transitions) are the major contributors to the observed broadband photoluminescence in .

An Actinide Complex with a Nucleophilic Allenylidene Ligand.

The reaction of [CpTh(3,3-diphenylcyclopropenyl)] (Cp = η-CH) with 1 equiv of lithium diisopropylamide (LDA) results in cyclopropenyl ring opening and formation of the thorium allenylidene complex, [Li(EtO)][CpTh(CCCPh)] ([Li(EtO)][]), in good yield. Additionally, deprotonation of [CpTh(3,3-diphenylcyclopropenyl)] with 1 equiv of LDA, in the presence of 12-crown-4 or 2.2.