Employing the configuration interaction (CI) process, have been computed. Following that, all these 35 quartets and all 112 doublets using the RASSI-SO module had been mixed to compute the spin rbit states. Immediately after computing these spin rbit states, working with the SINGLE_ANISO code [81], the corresponding g-tensors along with the CF parameters for the eight low-lying Kramers doublets (KD) have been extracted. The Cholesky decomposition for the two electron integrals was employed throughout within the calculations to lessen the disk space. The 2-Bromo-6-nitrophenol site second-order Douglas roll ess [825] scalar relativistic Hamiltonian was utilized to treat the scalar relativistic effects. 4. Discussion and Conclusions A series of six erbium complexes, with acyclic pentadentate (N3 O2 ) PX-478 Description ligands (H2 DAP MBH and H4 DAPS) within the equatorial plane, and charged (Cl- , N3 – ) and neutral ligands (C2 H5 OH, H2 O, CH3 OH) inside the apical positions have been synthesized: [Er(DAPMBH)(C2 H5 OH) Cl] (1); [Er(DAPMBH)(H2 O)Cl] 2C2 H5 OH (two); [Er(DAPMBH)(CH3 OH)Cl] (three); [Er(DAPMBH) (CH3 OH)(N3 )] (4); [(Et3 H)N] [Er(H2 DAPS)Cl2 ]- (5); and [(Et3 H)N] [Y0 .95 Er0 .05 (H2 DAPS) Cl2 ]- (6). Depending on the synthesis situations, neutral (1) and anionic (five, 6) complexes had been obtained. It can be interesting to note that the attempts to synthesize the neutral Dy complexes, analogous to Complexes 1, have been unsuccessful; in these circumstances, anionic complexes related to Complex 5 have been formed. The X-ray diffraction analysis of Complexes 2 showed that, in all of them, the coordination polyhedron was close for the pentagonal bipyramid, as established by the analysis of their structures together with the Shape Program. Compounds two contain wellisolated metal complexes, that are connected to every single other and to counterions by hydrogen bonding and –stacking. Hydrogen-bonded centrosymmetric dimers are identified in Structures 2 and four. The influence from the charge state of your axial ligands on the magnetic properties of Complexes 2 was explored: it was found that Complexes 2, with a single charged and one particular neutral axial ligand, are field-induced SMMs with the energy barriers, Ueff 168 K, whilst Complexes five and six, with two negative axial ligands (Cl- ), are SMM-silent. The efficient magnetization barriers, Ueff , for Complexes two are fairly consistent with all the outcomes of crystal field and ab initio calculations of your electronic structure of your Er3 ions in these complexes. The compounds will be the initially field-induced single-ion magnets amongst the recognized pentagonalbipyramidal Er complexes with acyclic N3 O2 Schiff-base ligands. The SMM behavior of Complexes two is usually primarily attributed for the robust axiality of the crystal field developed by the PBP ligand atmosphere, as is often seen in the reality that the axial CF term, B40 (1000 cm-1 ), strongly dominates over other CF terms, Bkq (400 cm-1 , Table S11). The CFMolecules 2021, 26,17 ofanalysis for the series of Compounds two reveals rather smaller variations of the biggest nonaxial terms, Bkq (q = 0) (B44 , B64 and B66 ), arising in the equatorial pentadentate ligand (Table S11), in accordance with insignificant changes in the geometry of your N3 O2 chelate ring. Alternatively, the major axial term, B40 , is sensitive for the charge state and also the nature in the axial ligands (Table S11). The biggest values of B40 (about 1600 cm-1 ) occur in Compounds two and 3, which lead to bigger total CF splitting energy plus the all round CF strength, measured by the S criterion (Table S11); this correlates together with the results of the ab initio ca.