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An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment
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SYSNO ASEP 0494028 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment Author(s) Nachtigallová, Dana (UOCHB-X) RID, ORCID
Antalík, Andrej (UFCH-W) RID, ORCID
Lo, Rabindranath (UOCHB-X) ORCID, RID
Sedlák, Robert (UOCHB-X) RID
Manna, Debashree (UOCHB-X)
Tuček, J. (CZ)
Ugolotti, J. (CZ)
Veis, Libor (UFCH-W) RID, ORCID
Legeza, Ö. (HU)
Pittner, Jiří (UFCH-W) RID, ORCID
Zbořil, R. (CZ)
Hobza, Pavel (UOCHB-X) RID, ORCIDSource Title Chemistry - A European Journal. - : Wiley - ISSN 0947-6539
Roč. 24, č. 51 (2018), s. 13413-13417Number of pages 5 s. Language eng - English Country DE - Germany Keywords density functional calculations ; iron ; magnetism ; Mössbauer spectroscopy ; SQUID measurements Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation J. Heyrovsky Institute of Physical Chemistry - Physical ; Theoretical Chemistry R&D Projects LM2015073 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA16-16959S GA ČR - Czech Science Foundation (CSF) GA16-12052S GA ČR - Czech Science Foundation (CSF) GJ18-18940Y GA ČR - Czech Science Foundation (CSF) GA18-24563S GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 ; UFCH-W - RVO:61388955 UT WOS 000444413700005 EID SCOPUS 85052795895 DOI 10.1002/chem.201803380 Annotation 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, Mossbauer 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 Fe-57 Mossbauer 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2019
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