[Fe₁₅]: a frustrated, centred tetrakis hexahedron

Abstract

The combination of two different FeIII salts in a solvothermal reaction with triethanolamine results in the formation of a high symmetry [FeIII15] cluster whose structure conforms to a centred, tetrakis...

Guest-induced magnetic exchange in paramagnetic [M2L4]4+ coordination cages

“…S11, S12†). 30 In order to estimate the J Cu–Cu and J Cu–Re exchange interactions DFT calculations have been performed on complexes 1 and 3 . Calculations suggest no interaction between the two Cu II ions in 1 and 3 , but a non-negligible antiferromagnetic J Cu–Re = −0.15 cm −1 in 3 leading to an S = ½ ground state (Table 1, see ESI for computational details†).…”

“…S11, S12 †). 30 In order to estimate the J Cu-Cu and J Cu-Re exchange interactions DFT calculations have been performed on complexes 1 and 3.…”

An [FeIII8] molecular oxyhydroxide

“…S6 and 7; see ESI† for computational details). 20 This affords J ring = +4.1 cm −1 and J cap = −30.1 cm −1 for the dimeric model, and J ring = +2.1 cm −1 and J cap = −30.4 cm −1 for the trimeric model. We have also performed overlap integral calculations between the singly occupied molecular orbitals of the Fe III ions.…”

“…We have also performed overlap integral calculations between the singly occupied molecular orbitals of the Fe III ions. 20,21 These suggest three moderate magnetic orbital overlaps for J ring resulting in small ferromagnetic interactions (Table S2 and Fig. S8a–c†), and one strong and ten moderate magnetic orbital overlaps for J cap leading to strong antiferromagnetic interactions (Table S2 and Fig.…”

Organic–Inorganic High-Valence Sn18-oxo Clusters: Direct Utilization of an Inorganic Sn(IV) Source to Improve the Nuclearity and Electrocatalytic CO2 Reduction Properties

“…Metal oxo clusters are finite polymetallic aggregates, among which a central M x O y core always plays an important role in the structure construction. Total hydrolysis of metal ions to obtain as large M x O y as possible and then termination via ligand protection could be a promising strategy toward high-nuclearity metal oxo clusters, as exemplified by polyoxometalates, , the first transition metal oxo clusters, − and lanthanide metal oxo clusters. , As for the main group of tin-oxo clusters (TOCs), they have attracted increasing research attention in the past 30 years because of their clear crystal structure for better understanding structure–property relationships and potential applications in the fields of catalysis, − extreme ultraviolet (EUV) lithography, − biomedicine, , and so on. To date, many types of TOCs such as the representative cube [ n -BuSn­(O)­O 2 P­(C 6 H 11 ) 2 ] 4 , ladder [( n -BuSn­(O)­O 2 CR) 2 - n -BuSn­(O 2 CR) 3 ] 2 (R = Ph, Me), drum [ n -BuSn­(O)­O 2 CC 5 H 9 ]·C 6 H 6 , and ball-like {(RSn) 12 O 14 (OH) 6 } 2+ (Sn 12 ) − clusters have been reported.…”