[CrF(O2 C(t) Bu)2 ]9 : Synthesis and Characterization of a Regular Homometallic Ring with an Odd Number of Metal Centers and Electrons.

Robert J WoolfsonGrigore A TimcoAlessandro ChiesaInigo J Vitorica-YrezabalFloriana TunaTatiana GuidiEva PavariniPaolo SantiniStefano CarrettaRichard E P Winpenny

Published in: Angewandte Chemie (International ed. in English) (2016)

The first regular homometallic ring containing an odd number of metal centers is reported. The ring was synthesized by means of amine-templated self-assembly. Extensive physical characterization studies, including magnetic measurements, powder inelastic neutron scattering (INS), and DFT calculations, show that the molecule has a near perfect match to the expected behavior for a frustrated system with the lowest energy pair of S=1/2 spin states separated by only 0.1 meV (0.8 cm(-1) ).

Keyphrases

density functional theory
molecular dynamics
physical activity
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molecular dynamics simulations
molecular docking
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monte carlo
molecularly imprinted