Scientific Results

Characterization of tetrakis(thiadiazole)porphyrazine metal complexes by magnetic circular dichroism and magnetic circularly polarized luminescence

Year: 2020

Authors: Ghidinelli S., Abbate S., Mazzeo G., Paoloni L., Viola E., Ercolani C ., Donzello MP., Longhi G.

Autors Affiliation: Univ Brescia, Dipartimento Med Mol & Traslazionale, Viale Europa 11, I-25123 Brescia, Italy; CNR, INO CSMT, Unit Brescia, Brescia, Italy; Scuola Normale Super Pisa, SMART Lab, Pisa, Italy; Univ Roma Sapienza, Dipartimento Chim, Ple A Moro 5, I-00185 Rome, Italy

Abstract: The magnetic circular dichroism (MCD) spectra of metal complexes of tetrakis(thiadiazole)porphyrazines ([TTDPzM] with M = 2H(I), Zn-II, Mg-II(H2O), and Cd-II) have been recorded in dimethyl formamide solution. Together with the UV-Vis spectra, the MCD spectra provide useful information about the structure and electronic properties of the complexes. The experimental UV-Vis and MCD spectra compare pretty well with DFT calculations of two sorts, based either on the sum-over-states (SOS) approach or on the complex polarization propagator approach. They further corroborate the findings and interpretation of MCD spectra of porphyrazines based on the model of Michl for peripheral molecular orbitals. Magnetic circularly polarized luminescence (MCPL) spectra, quite uncommon in the literature, have been recorded for [TTDPzM] (M = 2H(I), Zn-II, Mg-II(H2O)).

Journal/Review: CHIRALITY

Volume: 32 (6)      Pages from: 808  to: 816

KeyWords: complex polarization propagator method; magnetic circularly polarized luminescence; MCD spectroscopy; porphyrazine macrocycles; sum-over-states calculations
DOI: 10.1002/chir.23221

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