A theoretical study on geometry, bonding nature, and stability of several anhydrous and hydrated In(III), Gd(III) and Yb(III) complexes in liquid scintillator solvents

Theoretical Study of the Interaction of 1,2-Dithiolene Ligands with the Mg2+ and Ca2+ Aquacations: Electronic, Geometric and Energetic Analysis

“…Several studies report this methodology to determine the strength of binding of metal cations and ligands. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][38][39][40][41][42][43][44][45][46][47] …”

“…21 The interaction between divalent metal cations and organic ligands was analyzed in a large number of studies. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] The interaction of alkaline earth metal cations with Oand N-coordinating ligands was quantified by binding energies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and energy gap values as well as metal-ligand bond length, and ligand-to-metal electronic donation. It was seen that the O-coordinating ligands have the largest affinity for those cations.…”

“…It was seen that the O-coordinating ligands have the largest affinity for those cations. 22 Huang et al 23 studied the structure, bonding nature, and stability of divalent and trivalent metal complexes with O-interacting ligands, where the principal parameter to measure the ligand's affinity for the metal cation was the Gibbs free energy of coordination. Ligands with neighboring electron donor groups have stronger interaction with the metallic center than ligands with electron withdrawing groups.…”

Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)

“…Recent studies by Evans and others provide evidence that nearly all lanthanides can form divalent complexes. − Beyond the di- and tri-valent states, higher tetravalent and pentavalent states have so far only been found for limited lanthanide elements, − and the lower monovalent state is only recently pinpointed in lanthanide-doped octa-boron clusters . Although energy-consistent 4f-in-core PPs are routinely used for almost 30 years on lanthanide systems in the gas phase, aqueous solution with the implicit solvent model, and the solid state, the majority of electronic structure calculations is restricted to less than ∼100 atoms and ∼1000 electrons. − Those energy-consistent pseudopotentials, while avoiding complex 4f orbital occupation, remain to face challenges in large-scale modeling and simulations in lanthanide condensed systems due to their cubic scaling (∼ N 3 ) with respect to the system size ( N ). This difficulty mainly arises from the nonlocal parts of the PPs, which takes most of the computational time.…”

Norm-Conserving 4f-in-core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides

“…42 Although energy-consistent 4f-in-core PPs are routinely used for almost 30 years on lanthanide systems in the gas phase, aqueous solution with implicit solvent model and solid-state, the majority of electronic structure calculations is restricted to less than ~100 atoms and ~1000 electrons. [43][44][45][46][47][48] Those energy-consistent pseudopotentials, while avoiding complex 4f orbitals occupation, remain to face challenges in large-scale modeling and simulations in lanthanide condensed systems due to their cubic scaling (~N 3 ) with respect to the system size (N). This difficulty mainly arises from the nonlocal parts of the PPs, which takes most of the computational time.…”