An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, Debashree Manna, Jiří Tuček, Juri Ugolotti, Libor Veis, O. Legeza, Jiří Pittner, Radek Zbořil, Pavel Hobza

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Iron(II) phthalocyanine (FePc) is an important member of the phthalocyanines family with potential applications in the fields of electrocatalysis, magnetic switching, electrochemical sensing, and phototheranostics. Despite the importance of electronic properties of FePc in these applications, a reliable determination of its ground-state is still challenging. Here we present combined state of the art computational methods and experimental approaches, that is, Mössbauer spectroscopy and Superconducting Quantum Interference Device (SQUID) magnetic measurements to identify the ground state of FePc. While the nature of the ground state obtained with density functional theory (DFT) depends on the functional, giving mostly the triplet state, multi-reference complete active space second-order perturbation theory (CASPT2) and density matrix renormalization group (DMRG) methods assign quintet as the FePc ground-state in gas-phase. This has been confirmed by the hyperfine parameters obtained from 57Fe Mössbauer spectroscopy performed in frozen monochlorobenzene. The use of monochlorobenzene guarantees an isolated nature of the FePc as indicated by a zero Weiss temperature. The results open doors for exploring the ground state of other metal porphyrin molecules and their controlled spin transitions via external stimuli.

Original languageEnglish
Pages (from-to)13413-13417
Number of pages5
JournalChemistry - A European Journal
Volume24
Issue number51
DOIs
Publication statusPublished - Sep 12 2018

Fingerprint

Ground state
Iron
Molecules
Experiments
Spectroscopy
Electrocatalysis
SQUIDs
Porphyrins
Magnetic variables measurement
Computational methods
Electronic properties
Density functional theory
Gases
Metals
Nexus
Temperature
chlorobenzene

Keywords

  • density functional calculations
  • iron
  • magnetism
  • Mössbauer spectroscopy
  • SQUID measurements

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Nachtigallová, D., Antalík, A., Lo, R., Sedlák, R., Manna, D., Tuček, J., ... Hobza, P. (2018). An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment. Chemistry - A European Journal, 24(51), 13413-13417. https://doi.org/10.1002/chem.201803380

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State : A Nexus between Theory and Experiment. / Nachtigallová, Dana; Antalík, Andrej; Lo, Rabindranath; Sedlák, Robert; Manna, Debashree; Tuček, Jiří; Ugolotti, Juri; Veis, Libor; Legeza, O.; Pittner, Jiří; Zbořil, Radek; Hobza, Pavel.

In: Chemistry - A European Journal, Vol. 24, No. 51, 12.09.2018, p. 13413-13417.

Research output: Contribution to journalArticle

Nachtigallová, D, Antalík, A, Lo, R, Sedlák, R, Manna, D, Tuček, J, Ugolotti, J, Veis, L, Legeza, O, Pittner, J, Zbořil, R & Hobza, P 2018, 'An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment', Chemistry - A European Journal, vol. 24, no. 51, pp. 13413-13417. https://doi.org/10.1002/chem.201803380
Nachtigallová, Dana ; Antalík, Andrej ; Lo, Rabindranath ; Sedlák, Robert ; Manna, Debashree ; Tuček, Jiří ; Ugolotti, Juri ; Veis, Libor ; Legeza, O. ; Pittner, Jiří ; Zbořil, Radek ; Hobza, Pavel. / An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State : A Nexus between Theory and Experiment. In: Chemistry - A European Journal. 2018 ; Vol. 24, No. 51. pp. 13413-13417.
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