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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10439850" target="_blank" >RIV/00216208:11320/18:10439850 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/18:00494028 RIV/61388963:_____/18:00494028 RIV/61989592:15310/18:73591383

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=6T.FGSTmJk" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=6T.FGSTmJk</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201803380" target="_blank" >10.1002/chem.201803380</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

—

Volume of the periodical

24

Issue of the periodical within the volume

51

Country of publishing house

DE - GERMANY

Number of pages

5

Pages from-to

13413-13417

UT code for WoS article

000444413700005

EID of the result in the Scopus database

2-s2.0-85052795895