Study of the structure of molecular complexes. Coordination numbers for Li+, Na+, K+, F− and Cl− in water

On the nature of tetraalkylammonium ions in common electrochemical solvents: General and specific solvation – Quantitative aspects

“…It can be seen that in general the free energy of coordination with a tetraalkylammonium salt increases as the number of solvent molecules increases from one to four, which seems to be as many as can be accommodated sterically around an R 4 N + ion. Similar effects of increasing stabilization as the number of solvent molecules increase up to a maximum are found with inorganic ions [12,38,40]. X-ray crystallographic data [8][9][10] and our earlier computational study [2] agree that lithium coordinates to four solvent molecules in THF.…”

Microsolvation of Li+in Water Analyzed by Ionization and Double Ionization

“…The reduced matrix dimensions for the n ) 3 or 4 clusters are in the range of 12 000 for the basis sets used here. The reduced ADC matrix set up for the (H 2 O) 5 Li + cluster, which is in the range of 36 000, was diagonalized by Block-Lanczos iterations until the ionization spectrum was converged.…”

Effects of Strong Ion‐Pairing on the Electrochemical Reduction of Cyclooctatetraene in Tetrahydrofuran in the Presence of Lithium Ion. Peak Coalescence Does Not Imply Potential Inversion

“…The coordination number is a function of the size of the ligand molecules as well as the effect of each additional ligand to reduce the degree of positive charge on lithium. Spectroscopic experiments in mixed argon -aprotic solvent matrices have shown that such matrices are good models for the behavior of salts in THF solution and that the coordination number of lithium can be as large as 5 [26,29]. In fact, there are about twice as many molecules of Li(THF) 3 NO À1 3 as Li(THF) 2 NO À1 3 in such matrices; since nitrate is a bidentate ligand, lithium is pentacoordinate in the major chemical species in this system [27].…”