Investigations on the EPR parameters and tetragonal distortions for Cu²⁺in alkali lead tetraborate glasses

Understanding the effect of structural changes on slow magnetic relaxation in mononuclear octahedral copper(ii) complexes

“…The relations between the CF energy levels in eqn (S6) and (S7) and those E 1 and E 2 employed in MSH formulas for tetragonal symmetry in ref. 101 and 104 are as follows: E 1 = 10 Dq = Δ E = (|d x 2 − y 2 〉 − |d xy 〉) E 2 = 10 Dq − 3 Ds + 5 Dt = Δ E = (|d x 2 − y 2 〉 − |d yz 〉) = Δ E = (|d x 2 − y 2 〉 − |d xz 〉)…”

“…Finally, the tetragonal SHPs: g i and A i are calculated by applying the respective MSH formulas. 101,104 To calculate the hyperfine structure parameters A i we employ analogous MSH formulas derived as functions of the g i values and respective CF energies. 100–106…”

“…101,104 To calculate the hyperfine structure parameters A i we employ analogous MSH formulas derived as functions of the g i values and respective CF energies. 100–106…”

“…98,99 The results have indicated general suitability of the MSH approach. For more accurate calculations of SHPs, the MSH formulas for tetragonal (TE) 100–106 and orthorhombic 107–109 symmetry is applied. To obtain input data for MSH formulas, the CFPs B kq 110–112 are calculated using SPM for Cu( ii ) centers in 1 and 2 using the structural data for set C 2v (Section V in ESI†).…”