Lculations (Table 1). The CF calculations indicate the Ising-type character of your ground-state g-tensor, which

Lculations (Table 1). The CF calculations indicate the Ising-type character of your ground-state g-tensor, which favors decreased QTM and slow magnetic relaxation; PX-478 Protocol surprisingly sufficient, ab initio calculations lead to huge transverse g-tensor PF-06454589 manufacturer Components, gx and gy , that are incompatible with all the SMM behavior (Table 1). The absence of SMM properties in Complicated five, with two negatively charged apical ligands (Cl- ), is probably because of the bigger nonaxiality of your groundstate g-tensor (gx = two.07, gx = 4.88 gx = 12.37, Table 1), as compared to that in Compounds 2. Interestingly, ab initio calculations once again result in the opposite results for Complex 5, resulting inside the biggest g-tensor axiality within the series of Compounds 2 (Table 1). 1 additional cause for the SMM-silent behavior of 5 will be the presence of a low-lying Kramers doublet (at 9 cm-1 ) with pretty powerful nonaxiality (gx = 2.70, gy = six.34, gz = 7.75, Table 1), causing quickly thermally activated QTM. That is consistent with the fact that the dilution of Er with diamagnetic Y (Complex six) will not cause the look of ” frequency dependence, even within a DC field.Supplementary Components: Figure S1: Asymmetric unit with atom numbering scheme in 2 (30 thermal ellipsoids, H atoms are omitted for clarity). Occupancy of disordered EtOH solvent molecules: O1Sa.8, O1Sb.2, O2Sa.6, O2Sb.two, O3Sa.two.; Figure S2: (a) The ab layer of Er complexes in two. O-H . . . N, O/C-H . . . O, O/C-H . . . Cl contacts are shown by blue, red, and green dashed lines, respectively. The shortest Er . . . Er separations (brown dotted lines) are 7.0386(4) (1, dimer), 8.3532(4) (2) and 8.5853(4) (3). (b) Centrosymmetric H-bonded dimer in 2. C . . . C contacts three.6 are shown by black dotted lines; Figure S3: Asymmetric unit with atom-numbering scheme in three (50 thermal ellipsoids, H atoms are omitted for clarity); Figure S4: (a) Infinite chain of hydrogenbonded Er complexes in three. (b)View from the AC layer in Structure 3. Hydrogen bonds (red dashed lines for C-H . . . O and O-H . . . Cl, green dashed lines for C-H . . . Cl), Er . . . Er distances (brown dashed lines, 1 = 7.0338(two) 2 = 7.6231(five) , C . . . C contacts 3.six (black dotted lines) are shown; Figure S5: Asymmetric unit with atom-numbering scheme in [Er(DAPMBH)(CH3 OH)(N3 )] (four) (35 thermal ellipsoids, H atoms are omitted for clarity); Figure S6: Dimeric hydrogen-bonded units in crystal structure of [Er(DAPMBH)(CH3 OH)N3 ] (4). The hydrogen bonds, O-H . . . N, are shown with blue dotted lines, – stacking interaction involving aromatic systems from the ligands are shown with grey dashed lines. Color code: erbium reen, oxygen ed, nitrogen lue, carbongrey. All distances are offered in Figure S7: Short intermolecular contacts in crystal structure packing of [Er(DAPMBH)(CH3 OH)N3 ]. Along with – stacking interaction, short contacts among carbon atoms are shown (C . . . C three.6 all distances are provided in . Azide anions and methanol molecules are omitted for clarity; Figure S8: Fragment of 1D polymeric chain of Complex 4, mutual arrangement of two doubly hydrogen-bonded units are shown. The majority of the hydrogen atoms are omitted for clarity; Figure S9: Asymmetric unit with atom-numbering scheme in 5 (30 thermal ellipsoids, H atoms are omitted for clarity); Figure S10: Unit cell contents within the crystal packing of 5 and 6 along crystallographic a (left) and c (appropriate) axes. The inter Er r and Y distances on the neighbor molecules are shown by green dashed lines (values are in .