Stabilization of unusual metal oxidation state +4 in the iron, cobalt, nickel, and copper complexes with trans-di[benzo]porphyrazine and two fluoride anions: a DFT quantum chemical analysis
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DOI: 10.1007/s11172-020-2846-z
Abstract: Molecular structure calculations of heteroligand (6666)macrotetracyclic metal (MIV) chelates (M = Fe, Co, Ni, Cu) with trans-di[benzo]porphyrazine as the (N,N,N,N)-donor ligand and two F− anions were carried out at the OPBE/TZVP level of density functional… read more here.
Keywords: benzo porphyrazine; metal; chemical; trans benzo ... See more keywords
Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite
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DOI: 10.2138/am-2019-6951
Abstract: Abstract The relationships between synthetic zeolites and their natural counterparts that have been unveiled by theoretical studies have contributed to improving the properties and applications of zeolite-based materials in strategic areas such as industrial catalysis,… read more here.
Keywords: silica ferrierite; computer modeling; apparently straight; bond angles ... See more keywords